ChemSpider 2D Image | carbenzide | C11H16N2O2

carbenzide

  • Molecular FormulaC11H16N2O2
  • Average mass208.257 Da
  • Monoisotopic mass208.121185 Da
  • ChemSpider ID17575

More details:






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

(a-Methylbenzylamino)carbamic Acid Ethyl Ester
1044
2-(1-Phényléthyl)hydrazinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
2-(1-Phenylethyl)hydrazinecarboxylic Acid Ethyl Ester
2V9J52KYM0
3240-20-8 [RN]
carbencida [Spanish] [INN]
carbenzide [INN]
carbenzide [French] [INN]
CARBENZIDE, (R)-
More...

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

BRN 0747388 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.518
Molar Refractivity: 58.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.20
ACD/LogD (pH 5.5): 2.21
ACD/BCF (pH 5.5): 28.35
ACD/KOC (pH 5.5): 381.34
ACD/LogD (pH 7.4): 2.21
ACD/BCF (pH 7.4): 28.35
ACD/KOC (pH 7.4): 381.22
Polar Surface Area: 50 Å2
Polarizability: 23.3±0.5 10-24cm3
Surface Tension: 38.6±3.0 dyne/cm
Molar Volume: 193.6±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) =  2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  302.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000504  (Modified Grain method)
    Subcooled liquid VP: 0.00173 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):  515.2
       log Kow used: 2.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  67764 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.16E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.681E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -8.676  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.886
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7765
   Biowin2 (Non-Linear Model)     :   0.8642
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7609  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5522  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1988
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4770
 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):  0.231 Pa (0.00173 mm Hg)
  Log Koa (Koawin est  ): 10.886
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.3E-005 
       Octanol/air (Koa) model:  0.0189 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00047 
       Mackay model           :  0.00104 
       Octanol/air (Koa) model:  0.602 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.1857 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.377 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000754 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2099
      Log Koc:  3.322 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.756E-008  L/mol-sec
  Kb Half-Life at pH 8: 3.251E+005  years  
  Kb Half-Life at pH 7: 3.251E+006  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.001 (BCF = 10.02)
       log Kow used: 2.21 (estimated)

 Volatilization from Water:
    Henry LC:  5.16E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.637E+007  hours   (6.823E+005 days)
    Half-Life from Model Lake : 1.786E+008  hours   (7.443E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.39  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       0.000961        2.76         1000       
   Water     20.7            360          1000       
   Soil      79.2            720          1000       
   Sediment  0.0943          3.24e+003    0          
     Persistence Time: 729 hr




                    

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