ChemSpider 2D Image | Ethyl (4-pyridinylmethyl)carbamate | C9H12N2O2

Ethyl (4-pyridinylmethyl)carbamate

  • Molecular FormulaC9H12N2O2
  • Average mass180.204 Da
  • Monoisotopic mass180.089874 Da
  • ChemSpider ID3813381

More details:

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

(4-Pyridinylméthyl)carbamate d'éthyle [French] [ACD/IUPAC Name]
Carbamic acid, N-(4-pyridinylmethyl)-, ethyl ester [ACD/Index Name]
Ethyl (4-pyridinylmethyl)carbamate [ACD/IUPAC Name]
Ethyl-(4-pyridinylmethyl)carbamat [German] [ACD/IUPAC Name]
102127-67-3 [RN]
ethoxy-N-(4-pyridylmethyl)carboxamide
ethyl (pyridin-4-ylmethyl)carbamate
ETHYL N-(PYRIDIN-4-YLMETHYL)CARBAMATE
ETHYL N-[(PYRIDIN-4-YL)METHYL]CARBAMATE
MFCD01340770
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 337.5±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.1±3.0 kJ/mol
    Flash Point: 157.9±23.2 °C
    Index of Refraction: 1.516
    Molar Refractivity: 48.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.70
    ACD/LogD (pH 5.5): 0.53
    ACD/BCF (pH 5.5): 1.37
    ACD/KOC (pH 5.5): 39.31
    ACD/LogD (pH 7.4): 0.69
    ACD/BCF (pH 7.4): 1.98
    ACD/KOC (pH 7.4): 56.57
    Polar Surface Area: 51 Å2
    Polarizability: 19.2±0.5 10-24cm3
    Surface Tension: 42.4±3.0 dyne/cm
    Molar Volume: 160.8±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) =  0.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  274.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00293  (Modified Grain method)
    Subcooled liquid VP: 0.00744 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):  1.64e+005
       log Kow used: 0.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6093e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.236E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.97  (KowWin est)
  Log Kaw used:  -9.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.272
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5867
   Biowin2 (Non-Linear Model)     :   0.4554
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5401  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7626  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1261
   Biowin6 (MITI Non-Linear Model):   0.1287
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0345
 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):  0.992 Pa (0.00744 mm Hg)
  Log Koa (Koawin est  ): 10.272
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.02E-006 
       Octanol/air (Koa) model:  0.00459 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000109 
       Mackay model           :  0.000242 
       Octanol/air (Koa) model:  0.269 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.2749 E-12 cm3/molecule-sec
      Half-Life =     0.700 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.403 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000176 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  688.5
      Log Koc:  2.838 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.059E-005  L/mol-sec
  Kb Half-Life at pH 8:    1066.577  years  
  Kb Half-Life at pH 7: 1.067E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.442E+007  hours   (2.684E+006 days)
    Half-Life from Model Lake : 7.028E+008  hours   (2.928E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.000158        16.8         1000       
   Water     41              900          1000       
   Soil      58.9            1.8e+003     1000       
   Sediment  0.086           8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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