ChemSpider 2D Image | 3-Nitroso-7,8,9,10-tetrahydrobenzo[pqr]tetraphene | C20H15NO

3-Nitroso-7,8,9,10-tetrahydrobenzo[pqr]tetraphene

  • Molecular FormulaC20H15NO
  • Average mass285.339 Da
  • Monoisotopic mass285.115356 Da
  • ChemSpider ID112178

More details:

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

3-Nitroso-7,8,9,10-tetrahydrobenzo[pqr]tetraphen [German] [ACD/IUPAC Name]
3-Nitroso-7,8,9,10-tetrahydrobenzo[pqr]tetraphene [ACD/IUPAC Name]
3-Nitroso-7,8,9,10-tétrahydrobenzo[pqr]tétraphène [French] [ACD/IUPAC Name]
Benzo[a]pyrene, 7,8,9,10-tetrahydro-3-nitroso- [ACD/Index Name]
134998-76-8 [RN]
3-nitroso-7,8,9,10-tetrahydrobenzo(a)pyrene
3-NITROSO-7,8,9,10-TETRAHYDROBENZO[A]PYRENE
Benzo(a)pyrene, 7,8,9,10-tetrahydro-3-nitroso-

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

CCRIS 8059 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 507.2±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 74.8±3.0 kJ/mol
Flash Point: 208.1±26.8 °C
Index of Refraction: 1.735
Molar Refractivity: 85.9±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 6.65
ACD/LogD (pH 5.5): 6.04
ACD/BCF (pH 5.5): 22900.79
ACD/KOC (pH 5.5): 45958.61
ACD/LogD (pH 7.4): 6.04
ACD/BCF (pH 7.4): 22900.79
ACD/KOC (pH 7.4): 45958.61
Polar Surface Area: 29 Å2
Polarizability: 34.0±0.5 10-24cm3
Surface Tension: 53.3±7.0 dyne/cm
Molar Volume: 213.9±7.0 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) =  6.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  440.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-008  (Modified Grain method)
    Subcooled liquid VP: 8.43E-007 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):  0.001926
       log Kow used: 6.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00051369 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.22E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.528E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.77  (KowWin est)
  Log Kaw used:  -5.474  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.244
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0637
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6195  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5967  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1512
   Biowin6 (MITI Non-Linear Model):   0.0095
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3155
 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):  0.000112 Pa (8.43E-007 mm Hg)
  Log Koa (Koawin est  ): 12.244
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0267 
       Octanol/air (Koa) model:  0.431 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.491 
       Mackay model           :  0.681 
       Octanol/air (Koa) model:  0.972 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.1237 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.626 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.586 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.513E+006
      Log Koc:  6.400 

 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 = 4.511 (BCF = 3.243e+004)
       log Kow used: 6.77 (estimated)

 Volatilization from Water:
    Henry LC:  8.22E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.203E+004  hours   (501.4 days)
    Half-Life from Model Lake : 1.314E+005  hours   (5476 days)

 Removal In Wastewater Treatment:
    Total removal:              93.71  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.93  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       0.00538         1.25         1000       
   Water     0.902           4.32e+003    1000       
   Soil      41.7            8.64e+003    1000       
   Sediment  57.4            3.89e+004    0          
     Persistence Time: 1.04e+004 hr

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