Search term: MF = 'C_{6}H_{6}Cl_{2}P'

Dichloro(phenyl)phosphonium

ChemSpider ID: 10459500
Molecular Formula: C₆H₆Cl₂P
Average mass: 179.991104 Da
Monoisotopic mass: 178.95787 Da
Systematic name

Dichloro(phenyl)phosphonium
SMILES and InChIs

SMILES:

Cl[PH+](Cl)c1ccccc1 Copied

Std. InChI:

InChI=1S/C6H5Cl2P/c7-9(8)6-4-2-1-3-5-6/h1-5H/p+1 Copied

Std. InChIKey:

IMDXZWRLUZPMDH-UHFFFAOYSA-O Copied
Cite this record
CSID:10459500, http://www.chemspider.com/Chemical-Structure.10459500.html (accessed 01:40, May 27, 2012) Copied

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

ACD/LogP:	4.586	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	4.59	ACD/LogD (pH 7.4):	4.59
ACD/BCF (pH 5.5):	1799.23	ACD/BCF (pH 7.4):	1799.23
ACD/KOC (pH 5.5):	7440.26	ACD/KOC (pH 7.4):	7440.26
#H bond acceptors:	0	#H bond donors:	0
#Freely Rotating Bonds:	1	Polar Surface Area:	0 Å²
Index of Refraction:		Molar Refractivity:	cm³
Molar Volume:	cm³	Polarizability:	10^-24cm³
Surface Tension:	dyne/cm	Density:	g/cm³
Flash Point:	89.3 °C	Enthalpy of Vaporization:	44.18 kJ/mol
Boiling Point:	224 °C at 760 mmHg	Vapour Pressure:	0.139 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) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  205.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -4.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.101  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -51 deg C
    BP  (exp database):  225 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  148.7
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  510.93 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.600E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  -3.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.222
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7904
   Biowin2 (Non-Linear Model)     :   0.9060
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8256  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5944  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2207
   Biowin6 (MITI Non-Linear Model):   0.1150
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5771
 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):  12.7 Pa (0.0949 mm Hg)
  Log Koa (Koawin est  ): 6.222
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.37E-007 
       Octanol/air (Koa) model:  4.09E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.56E-006 
       Mackay model           :  1.9E-005 
       Octanol/air (Koa) model:  3.27E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.9498 E-12 cm3/molecule-sec
      Half-Life =     5.486 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    65.827 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.38E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  817.2
      Log Koc:  2.912 

 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 = 1.620 (BCF = 41.72)
       log Kow used: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      53.59  hours   (2.233 days)
    Half-Life from Model Lake :      696.7  hours   (29.03 days)

 Removal In Wastewater Treatment:
    Total removal:               6.54  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.62  percent
    Total to Air:                0.79  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.65            132          1000       
   Water     24              360          1000       
   Soil      70.9            720          1000       
   Sediment  0.409           3.24e+003    0          
     Persistence Time: 477 hr

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SimBioSys LASSO

Category	Target	PDB Code	LASSO Score
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	1.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.88
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.88
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.67
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.59
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.08
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.08
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.04
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.03
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.03
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.03
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.02
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Kinases	HSP90, human heat shock protein 90	1uy6	0.01
Serine Proteases	Thrombin	1ba8	0.01
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.01
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
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
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Serine Proteases	FXa, factor Xa	1f0r	0.00
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00

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Dichloro(phenyl)phosphonium

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Std. InChI:

Std. InChIKey:

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Dichloro(phenyl)phosphonium

SMILES:

Std. InChI:

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Properties

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