ChemSpider 2D Image | N-Benzylformamide | C8H9NO

N-Benzylformamide

  • Molecular FormulaC8H9NO
  • Average mass135.163 Da
  • Monoisotopic mass135.068420 Da
  • ChemSpider ID72839

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

228-739-6 [EINECS]
Formamide, N-(phenylmethyl)- [ACD/Index Name]
N-Benzylformamid [German] [ACD/IUPAC Name]
N-Benzylformamide [ACD/IUPAC Name]
N-Benzylformamide [French] [ACD/IUPAC Name]
2503-55-1 [RN]
6343-54-0 [RN]
BEK
benzyl formamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C15561 [DBID]
NSC16247 [DBID]
ZINC01733926 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 324.9±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.7±3.0 kJ/mol
Flash Point: 187.0±7.0 °C
Index of Refraction: 1.529
Molar Refractivity: 39.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.18
ACD/LogD (pH 5.5): 1.46
ACD/BCF (pH 5.5): 7.53
ACD/KOC (pH 5.5): 147.60
ACD/LogD (pH 7.4): 1.46
ACD/BCF (pH 7.4): 7.53
ACD/KOC (pH 7.4): 147.60
Polar Surface Area: 29 Å2
Polarizability: 15.7±0.5 10-24cm3
Surface Tension: 38.9±3.0 dyne/cm
Molar Volume: 128.4±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) =  0.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  302.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000433  (Modified Grain method)
    Subcooled liquid VP: 0.00174 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):  2.898e+004
       log Kow used: 0.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58399 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.71E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.657E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.56  (KowWin est)
  Log Kaw used:  -6.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.515
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0214
   Biowin2 (Non-Linear Model)     :   0.9962
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8683  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8630  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4220
   Biowin6 (MITI Non-Linear Model):   0.4964
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0019
 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):  0.232 Pa (0.00174 mm Hg)
  Log Koa (Koawin est  ): 7.515
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E-005 
       Octanol/air (Koa) model:  8.04E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000467 
       Mackay model           :  0.00103 
       Octanol/air (Koa) model:  0.000642 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.0313 E-12 cm3/molecule-sec
      Half-Life =     0.562 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.744 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00075 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  83.5
      Log Koc:  1.922 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.56 (estimated)

 Volatilization from Water:
    Henry LC:  2.71E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.512E+005  hours   (1.047E+004 days)
    Half-Life from Model Lake :  2.74E+006  hours   (1.142E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.0603          13.5         1000       
   Water     37.5            360          1000       
   Soil      62.4            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 577 hr




                    

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