ChemSpider 2D Image | Diethyl (3-pyridinylmethylene)biscarbamate | C12H17N3O4

Diethyl (3-pyridinylmethylene)biscarbamate

  • Molecular FormulaC12H17N3O4
  • Average mass267.281 Da
  • Monoisotopic mass267.121918 Da
  • ChemSpider ID229560

More details:

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

(3-Pyridinylméthylène)biscarbamate de diéthyle [French] [ACD/IUPAC Name]
(ETHOXYCARBONYLAMINO-PYRIDIN-3-YL-METHYL)-CARBAMIC ACID ETHYL ESTER
2744-17-4 [RN]
Carbamic acid, N,N'-(3-pyridinylmethylene)bis-, diethyl ester [ACD/Index Name]
Diethyl (3-pyridinylmethylene)biscarbamate [ACD/IUPAC Name]
Diethyl-(3-pyridinylmethylen)biscarbamat [German] [ACD/IUPAC Name]
MFCD00051739 [MDL number]
3-[BIS-(ETHOXYCARBONYLAMINO)-METHYL]-PYRIDINE
diethyl (pyridin-3-ylmethylene)dicarbamate
Diethyl [(pyridin-3-yl)methylene]biscarbamate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC93668 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 472.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.6±3.0 kJ/mol
    Flash Point: 239.8±28.7 °C
    Index of Refraction: 1.519
    Molar Refractivity: 67.8±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.25
    ACD/LogD (pH 5.5): 0.76
    ACD/BCF (pH 5.5): 2.17
    ACD/KOC (pH 5.5): 58.89
    ACD/LogD (pH 7.4): 0.80
    ACD/BCF (pH 7.4): 2.38
    ACD/KOC (pH 7.4): 64.75
    Polar Surface Area: 90 Å2
    Polarizability: 26.9±0.5 10-24cm3
    Surface Tension: 45.8±3.0 dyne/cm
    Molar Volume: 223.4±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) =  0.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  91.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.95E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000172 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):  1.394e+005
       log Kow used: 0.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.827e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.57E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.966E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.51  (KowWin est)
  Log Kaw used:  -9.408  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.918
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6248
   Biowin2 (Non-Linear Model)     :   0.3999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3009  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8306  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0807
   Biowin6 (MITI Non-Linear Model):   0.0402
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0214
 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):  0.0229 Pa (0.000172 mm Hg)
  Log Koa (Koawin est  ): 9.918
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000131 
       Octanol/air (Koa) model:  0.00203 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0047 
       Mackay model           :  0.0104 
       Octanol/air (Koa) model:  0.14 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.7038 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.029 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00753 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1585
      Log Koc:  3.200 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.218E-005  L/mol-sec
  Kb Half-Life at pH 8:    1802.860  years  
  Kb Half-Life at pH 7: 1.803E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.51 (estimated)

 Volatilization from Water:
    Henry LC:  9.57E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:     1E+008  hours   (4.168E+006 days)
    Half-Life from Model Lake : 1.091E+009  hours   (4.546E+007 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       0.000131        2.06         1000       
   Water     44.3            900          1000       
   Soil      55.6            1.8e+003     1000       
   Sediment  0.0878          8.1e+003     0          
     Persistence Time: 1e+003 hr

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