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ChemSpider 2D Image | 1-benzo[a]pyren-6-yl-3-methyl-urea | C22H16N2O

1-benzo[a]pyren-6-yl-3-methyl-urea

  • Molecular FormulaC22H16N2O
  • Average mass324.375 Da
  • Monoisotopic mass324.126251 Da
  • ChemSpider ID2732243

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-benzo[a]pyren-6-yl-3-methyl-urea
1-Benzo[pqr]tetraphen-6-yl-3-methylharnstoff [German] [ACD/IUPAC Name]
1-Benzo[pqr]tetraphen-6-yl-3-methylurea [ACD/IUPAC Name]
1-Benzo[pqr]tétraphén-6-yl-3-méthylurée [French] [ACD/IUPAC Name]
Urea, N-benzo[a]pyren-6-yl-N'-methyl- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 554.2±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.5±3.0 kJ/mol
Flash Point: 202.5±22.8 °C
Index of Refraction: 1.871
Molar Refractivity: 108.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.29
ACD/LogD (pH 5.5): 5.46
ACD/BCF (pH 5.5): 8363.97
ACD/KOC (pH 5.5): 22348.77
ACD/LogD (pH 7.4): 5.46
ACD/BCF (pH 7.4): 8363.95
ACD/KOC (pH 7.4): 22348.70
Polar Surface Area: 41 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 68.7±3.0 dyne/cm
Molar Volume: 238.0±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  5.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.2E-012  (Modified Grain method)
    Subcooled liquid VP: 7.07E-010 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):  0.02086
       log Kow used: 5.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0049368 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.65E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.548E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.29  (KowWin est)
  Log Kaw used:  -11.566  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.856
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0642
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6830  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6775  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1621
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2932
 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):  9.43E-008 Pa (7.07E-010 mm Hg)
  Log Koa (Koawin est  ): 16.856
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  31.8 
       Octanol/air (Koa) model:  1.76E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.5576 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.637 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.27E+006
      Log Koc:  6.104 

 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 = 3.372 (BCF = 2355)
       log Kow used: 5.29 (estimated)

 Volatilization from Water:
    Henry LC:  6.65E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.586E+010  hours   (6.607E+008 days)
    Half-Life from Model Lake :  1.73E+011  hours   (7.208E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              84.99  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.26  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000174        1.27         1000       
   Water     2.39            4.32e+003    1000       
   Soil      76              8.64e+003    1000       
   Sediment  21.7            3.89e+004    0          
     Persistence Time: 1.02e+004 hr




                    

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