ChemSpider 2D Image | Isopropyl [2-(carbamoyloxy)ethyl]carbamate | C7H14N2O4

Isopropyl [2-(carbamoyloxy)ethyl]carbamate

  • Molecular FormulaC7H14N2O4
  • Average mass190.197 Da
  • Monoisotopic mass190.095352 Da
  • ChemSpider ID2946064

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

[2-(Carbamoyloxy)éthyl]carbamate d'isopropyle [French] [ACD/IUPAC Name]
Carbamic acid 2-isopropoxycarbonylamino-ethyl ester
Carbamic acid, N-[2-[(aminocarbonyl)oxy]ethyl]-, 1-methylethyl ester [ACD/Index Name]
Isopropyl [2-(carbamoyloxy)ethyl]carbamate [ACD/IUPAC Name]
ISOPROPYL N-[2-(CARBAMOYLOXY)ETHYL]CARBAMATE
Isopropyl-[2-(carbamoyloxy)ethyl]carbamat [German] [ACD/IUPAC Name]
MFCD00461371 [MDL number]
PROPAN-2-YL N-[2-(CARBAMOYLOXY)ETHYL]CARBAMATE
(2-([(PROPAN-2-YLOXY)CARBONYL]AMINO)ETHYL) CARBAMATE
313552-16-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02031582 [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: 369.4±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.6±3.0 kJ/mol
    Flash Point: 177.2±23.2 °C
    Index of Refraction: 1.463
    Molar Refractivity: 45.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.18
    ACD/LogD (pH 5.5): 0.09
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 26.77
    ACD/LogD (pH 7.4): 0.09
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 26.77
    Polar Surface Area: 91 Å2
    Polarizability: 17.9±0.5 10-24cm3
    Surface Tension: 40.9±3.0 dyne/cm
    Molar Volume: 163.9±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) =  0.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  242.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -0.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0397  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2342
       log Kow used: 0.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6706e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.242E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.01  (KowWin est)
  Log Kaw used:  -8.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.160
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8161
   Biowin2 (Non-Linear Model)     :   0.9111
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6854  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9606  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1083
   Biowin6 (MITI Non-Linear Model):   0.2093
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5631
 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):  5.09 Pa (0.0382 mm Hg)
  Log Koa (Koawin est  ): 8.160
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.89E-007 
       Octanol/air (Koa) model:  3.55E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.13E-005 
       Mackay model           :  4.71E-005 
       Octanol/air (Koa) model:  0.00283 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.1770 E-12 cm3/molecule-sec
      Half-Life =     0.367 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.399 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.42E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  44.7
      Log Koc:  1.650 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.350E-004  L/mol-sec
  Kb Half-Life at pH 8:      29.880  years  
  Kb Half-Life at pH 7:     298.804  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.667E+006  hours   (1.945E+005 days)
    Half-Life from Model Lake : 5.092E+007  hours   (2.122E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0024          8.8          1000       
   Water     45.8            900          1000       
   Soil      54.1            1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 979 hr

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