ChemSpider 2D Image | N-Acetyl-N-(benzo[pqr]tetraphen-4-yl)acetamide | C24H17NO2

N-Acetyl-N-(benzo[pqr]tetraphen-4-yl)acetamide

  • Molecular FormulaC24H17NO2
  • Average mass351.397 Da
  • Monoisotopic mass351.125916 Da
  • ChemSpider ID118095

More details:






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

Acetamide, N-acetyl-N-benzo[a]pyren-4-yl- [ACD/Index Name]
N-Acetyl-N-(benzo[pqr]tetraphen-4-yl)acetamid [German] [ACD/IUPAC Name]
N-Acetyl-N-(benzo[pqr]tetraphen-4-yl)acetamide [ACD/IUPAC Name]
N-Acétyl-N-(benzo[pqr]tétraphén-4-yl)acétamide [French] [ACD/IUPAC Name]
4-N,N-Diacetylaminobenzo(a)pyrene
4-N,N-DIACETYLAMINOBENZO[A]PYRENE
82507-24-2 [RN]
Acetamide, N-acetyl-N-benzo(a)pyren-4-yl-
Diacetamide, N-(benzo(a)pyren-4-yl)-
N-(Benzo(a)pyren-4-yl)diacetamide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 649.9±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.8±3.0 kJ/mol
Flash Point: 318.5±14.7 °C
Index of Refraction: 1.822
Molar Refractivity: 113.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.29
ACD/LogD (pH 5.5): 5.48
ACD/BCF (pH 5.5): 8665.35
ACD/KOC (pH 5.5): 22922.27
ACD/LogD (pH 7.4): 5.48
ACD/BCF (pH 7.4): 8665.36
ACD/KOC (pH 7.4): 22922.29
Polar Surface Area: 37 Å2
Polarizability: 45.2±0.5 10-24cm3
Surface Tension: 66.1±3.0 dyne/cm
Molar Volume: 261.3±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) =  3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.79E-013  (Modified Grain method)
    Subcooled liquid VP: 6.67E-011 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):  0.2179
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0024437 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.45E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.798E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (KowWin est)
  Log Kaw used:  -8.740  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.650
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0771
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6233  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6385  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2421
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3728
 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):  8.89E-009 Pa (6.67E-011 mm Hg)
  Log Koa (Koawin est  ): 12.650
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  337 
       Octanol/air (Koa) model:  1.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.2040 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.799E+005
      Log Koc:  5.944 

 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 = 2.307 (BCF = 202.9)
       log Kow used: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  4.45E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.466E+007  hours   (1.028E+006 days)
    Half-Life from Model Lake : 2.691E+008  hours   (1.121E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              26.13  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.84  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       0.0125          1.28         1000       
   Water     6.47            4.32e+003    1000       
   Soil      91.3            8.64e+003    1000       
   Sediment  2.18            3.89e+004    0          
     Persistence Time: 4.59e+003 hr




                    

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