2H-benzo[cd]pyrene

ChemSpider ID: 19896409
Molecular Formula: C₁₉H₁₂
Average mass: 240.298599 Da
Monoisotopic mass: 240.093903 Da
Systematic name
SMILES and InChIs

SMILES:

c1ccc2/C=C\C3=C\Cc4cccc5cc1c2c3c45 Copied

Std. InChI:

InChI=1S/C19H12/c1-3-12-7-9-14-10-8-13-4-2-6-16-11-15(5-1)17(12)19(14)18(13)16/h1-7,9-11H,8H2 Copied

Std. InChIKey:

QFPJPOONTXRLHG-UHFFFAOYSA-N Copied
Cite this record
CSID:19896409, http://www.chemspider.com/Chemical-Structure.19896409.html (accessed 20:28, May 22, 2013) Copied

Names and Identifiers

ChemSpider Searches

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

ACD/LogP:	5.339	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	5.34	ACD/LogD (pH 7.4):	5.34
ACD/BCF (pH 5.5):	6718.78	ACD/BCF (pH 7.4):	6718.78
ACD/KOC (pH 5.5):	19105.82	ACD/KOC (pH 7.4):	19105.82
#H bond acceptors:	0	#H bond donors:	0
#Freely Rotating Bonds:	0	Polar Surface Area:	0 Å²
Index of Refraction:	1.803	Molar Refractivity:	80.511 cm³
Molar Volume:	187.748 cm³	Polarizability:	31.917 10^-24cm³
Surface Tension:	60.060001373291 dyne/cm	Density:	1.28 g/cm³
Flash Point:	254.195 °C	Enthalpy of Vaporization:	75.323 kJ/mol
Boiling Point:	511.754 °C at 760 mmHg	Vapour Pressure:	0 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) =  5.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.29E-007  (Modified Grain method)
    Subcooled liquid VP: 9.32E-006 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):  0.02892
       log Kow used: 5.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0051288 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.88E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.784E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.69  (KowWin est)
  Log Kaw used:  -3.800  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.490
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6878
   Biowin2 (Non-Linear Model)     :   0.5433
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5933  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4325  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0176
   Biowin6 (MITI Non-Linear Model):   0.0263
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1743
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   3.5587
     BioHC Half-Life (days)     : 3620.3274

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00124 Pa (9.32E-006 mm Hg)
  Log Koa (Koawin est  ): 9.490
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00241 
       Octanol/air (Koa) model:  0.000759 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0802 
       Mackay model           :  0.162 
       Octanol/air (Koa) model:  0.0572 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 252.4503 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.508 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   758.159973 E-17 cm3/molecule-sec
      Half-Life =     0.002 Days (at 7E11 mol/cm3)
      Half-Life =      2.177 Min
   Fraction sorbed to airborne particulates (phi): 0.121 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.266E+005
      Log Koc:  5.630 

 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 = 3.678 (BCF = 4769)
       log Kow used: 5.69 (estimated)

 Volatilization from Water:
    Henry LC:  3.88E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      235.5  hours   (9.813 days)
    Half-Life from Model Lake :       2699  hours   (112.5 days)

 Removal In Wastewater Treatment:
    Total removal:              90.26  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.49  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000818        0.035        1000       
   Water     5.82            900          1000       
   Soil      41.6            1.8e+003     1000       
   Sediment  52.6            8.1e+003     0          
     Persistence Time: 2.08e+003 hr

Click to predict properties on the Chemicalize site

Spectra

CIFs

Articles

Patents

RSC Databases

Pharmacological Links

SimBioSys LASSO

Category	Target	PDB Code	LASSO Score
Kinases	P38 MAP, P38 mitogen activated protein	1kv2	0.94
Kinases	VEGFr2, vascular endothelial growth factor receptor	1vr2	0.83
Nuclear Hormone Receptors	ER, estrogen receptor; agonist	1l2i	0.71
Nuclear Hormone Receptors	ER, estrogen receptor; antagonist	3ert	0.67
Nuclear Hormone Receptors	PR, progesterone receptor	1sr7	0.27
Other Enzymes	PARP, poly(ADP-ribose) polymerase	1efy	0.08
Nuclear Hormone Receptors	PPARg, peroxisome proliferator activated receptor	1fm9	0.08
Other Enzymes	InhA, enoyl ACP reductase	1p44	0.07
Other Enzymes	HIVPR, HIV protease	1hpx	0.05
Other Enzymes	PNP, purine nucleoside phosphorylase	1b8o	0.04
Other Enzymes	HIVRT, HIV reverse transcriptase	1rt1	0.02
Nuclear Hormone Receptors	RXRa, retinoic X receptor R	1mvc	0.02
Serine Proteases	FXa, factor Xa	1f0r	0.02
Kinases	SRC, tyrosine kinase SRC	2src	0.01
Serine Proteases	Thrombin	1ba8	0.01
Other Enzymes	HMGR, hydroxymethylglutaryl-CoA reductase	1hw8	0.01
Kinases	HSP90, human heat shock protein 90	1uy6	0.01
Other Enzymes	ALR2, aldose reductase	1ah3	0.01
Nuclear Hormone Receptors	MR, mineralocorticoid receptor	2aa2	0.01
Folate Enzymes	DHFR, dihydrofolate reductase	3dfr	0.01
Other Enzymes	AmpC, AmpC beta-lactamase	1xgj	0.01
Kinases	PDGFrb, platelet derived growth factor receptor kinase	N/A	0.00
Folate Enzymes	GART, glycinamide ribonucleotide transformylase	1c2t	0.00
Nuclear Hormone Receptors	GR, glucocorticoid receptor	1m2z	0.00
Metalloenzymes	COMT, catechol O-methyltransferase	1h1d	0.00
Metalloenzymes	ACE, angiotensin-converting enzyme	1o86	0.00
Serine Proteases	Trypsin	1bju	0.00
Other Enzymes	GPB, glycogen phosphorylase	1a8i	0.00
Kinases	CDK2, cyclindependent kinase 2	1ckp	0.00
Kinases	EGFr, epidermal growth factor receptor	1m17	0.00
Nuclear Hormone Receptors	AR, androgen receptor	1xq2	0.00
Other Enzymes	SAHH, S-adenosyl-homocysteine hydrolase	1a7a	0.00
Kinases	FGFr1, fibroblast growth factor receptor kinase	1agw	0.00
Other Enzymes	COX-2, cyclooxygenase-2	1cx2	0.00
Other Enzymes	COX-1, cyclooxygenase-1	1p4g	0.00
Metalloenzymes	PDE5, phosphodiesterase 5	1xp0	0.00
Other Enzymes	NA, neuraminidase	1a4g	0.00
Kinases	TK, thymidine kinase	1kim	0.00
Metalloenzymes	ADA, adenosine deaminase	1stw	0.00
Other Enzymes	AChE, acetylcholinesterase	1eve	0.00

Generate Leads

Want to comment
on this record?

2H-benzo[cd]pyrene

SMILES:

Std. InChI:

Std. InChIKey:

Names and Identifiers

ChemSpider Searches

Search ChemSpider for:

Search external sites for this structure:

Properties

Spectra

CIFs

Articles

Patents

RSC Databases

Pharmacological Links

SimBioSys LASSO

Want to commenton this record?

2H-benzo[cd]pyrene

SMILES:

Std. InChI:

Std. InChIKey:

Search ChemSpider for:

Search external sites for this structure:

Want to comment
on this record?