2D

3D

Save

Zoom

3,4-Dichlorobenzotrichloride

ChemSpider ID: 23874
Molecular Formula: C₇H₃Cl₅
Average mass: 264.363708 Da
Monoisotopic mass: 261.867737 Da
Systematic name

1,2-Dichloro-4-(trichloromethyl)benzene
SMILES and InChIs

SMILES:

Clc1ccc(cc1Cl)C(Cl)(Cl)Cl Copied

Std. InChI:

InChI=1S/C7H3Cl5/c8-5-2-1-4(3-6(5)9)7(10,11)12/h1-3H Copied

Std. InChIKey:

ATYLRBXENHNROH-UHFFFAOYSA-N Copied
Cite this record
CSID:23874, http://www.chemspider.com/Chemical-Structure.23874.html (accessed 21:57, Jun 19, 2013) Copied

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

1,2-Dichloro-4-(trichloromethyl)benzene

250-861-3 [EINECS]

3,4-Dichlorobenzotrichloride

3,4-α,α,α-Pentachlorotoluene

31904-18-4 [RN]

Benzene, 1,2-dichloro-4-(trichloromethyl)-

Toluene, α,α,α,3,4-pentachloro-

α,α,α,3,4-Pentachlorotoluene

1, 2-Dichloro-4-trichloromethylbenzene

1,2-Dichloro-4-trichloromethylbenzene

More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

562955_ALDRICH [DBID]

AI3-02582 [DBID]

BRN 2444802 [DBID]

CCRIS 6088 [DBID]

NCGC00091768-01 [DBID]

NSC 163901 [DBID]

NSC163901 [DBID]

ChemSpider Searches

Properties

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

Data supplied by datasources and users.

Experimental Physico-chemical Properties

Experimental Flash Point:

26 °C Tokyo Chemical Industry Ltd D2481

110 °C SynQuest 1700-5-34

Experimental Refraction Index:

1.589 SynQuest 1700-5-34

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	4.424	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	4.42	ACD/LogD (pH 7.4):	4.42
ACD/BCF (pH 5.5):	1355.61	ACD/BCF (pH 7.4):	1355.61
ACD/KOC (pH 5.5):	6075.47	ACD/KOC (pH 7.4):	6075.47
#H bond acceptors:	0	#H bond donors:	0
#Freely Rotating Bonds:	0	Polar Surface Area:	0 Å²
Index of Refraction:	1.583	Molar Refractivity:	55.079 cm³
Molar Volume:	164.656 cm³	Polarizability:	21.835 10^-24cm³
Surface Tension:	43.564998626709 dyne/cm	Density:	1.606 g/cm³
Flash Point:	123.486 °C	Enthalpy of Vaporization:	50.104 kJ/mol
Boiling Point:	283.099 °C at 760 mmHg	Vapour Pressure:	0.00600000005215406 mmHg at 25°C

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  264.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  60.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00469  (Modified Grain method)
    MP  (exp database):  25.8 deg C
    BP  (exp database):  283.1 deg C
    Subcooled liquid VP: 0.00476 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.734
       log Kow used: 5.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4293 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.223E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.18  (KowWin est)
  Log Kaw used:  -2.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.413
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2613
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4701  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6804  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0335
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6330
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.635 Pa (0.00476 mm Hg)
  Log Koa (Koawin est  ): 7.413
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.73E-006 
       Octanol/air (Koa) model:  6.35E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000171 
       Mackay model           :  0.000378 
       Octanol/air (Koa) model:  0.000508 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0734 E-12 cm3/molecule-sec
      Half-Life =   145.761 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000274 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3162
      Log Koc:  3.500 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.292 (BCF = 1961)
       log Kow used: 5.18 (estimated)

 Volatilization from Water:
    Henry LC:  0.000143 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      8.316  hours
    Half-Life from Model Lake :      227.1  hours   (9.461 days)

 Removal In Wastewater Treatment:
    Total removal:              82.94  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    81.39  percent
    Total to Air:                0.86  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.808           3.5e+003     1000       
   Water     2.82            4.32e+003    1000       
   Soil      76.1            8.64e+003    1000       
   Sediment  20.3            3.89e+004    0          
     Persistence Time: 5.44e+003 hr

Patents	Personal Collections
Publication or Magazine Article	Web-based Article (blog or commentary)
Available Chemicals Databases	Biological Properties
Chemical Reactions	Chemical Safety Data
Drugs or Compounds in Development	Imaging Agents
Information Aggregators	Journal Publishers via MeSH
Ligand/binding/crystal Structure Databases	Metabolic Pathways
Molecular Libraries Screening Center Network	Natural Products
NIH Substance Repository	Physical Properties (including SAR/QSAR databases)
Protein 3D Structures	Spectroscopy Databases
Substance Vendors	Theoretical Properties
Toxicology/Environmental Databases	Virtual Library

Category	Target	PDB Code	LASSO Score
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	1.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.99
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.97
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.80
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.44
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.16
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.10
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.09
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.07
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.06
Kinases	EGFr, epidermal growth factor receptor	1m17	0.05
Serine Proteases	FXa, factor Xa	1f0r	0.05
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.04
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.03
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.02
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.02
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.02
Kinases	HSP90, human heat shock protein 90	1uy6	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Serine Proteases	Thrombin	1ba8	0.01
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.01
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.01
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.01
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Other Enzymes	ALR2, aldose reductase	1ah3	0.00
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.00
Other Enzymes	HIVPR, HIV protease	1hpx	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.00
Serine Proteases	Trypsin	1bju	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00

Want to comment
on this record?

3,4-Dichlorobenzotrichloride

SMILES:

Std. InChI:

Std. InChIKey:

Names and Identifiers

ChemSpider Searches

Search ChemSpider for:

Search external sites for this structure:

Properties

Spectra

CIFs

Articles

Chemical Vendors

Data Sources

Patents

RSC Databases

Pharmacological Links

SimBioSys LASSO

Want to commenton this record?

3,4-Dichlorobenzotrichloride

SMILES:

Std. InChI:

Std. InChIKey:

Search ChemSpider for:

Search external sites for this structure:

Want to comment
on this record?