ChemSpider 2D Image | 2949 | C12H22N2O4

2949

  • Molecular FormulaC12H22N2O4
  • Average mass258.314 Da
  • Monoisotopic mass258.157959 Da
  • ChemSpider ID29962

More details:






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

2-[(Carbamoyloxy)methyl]-2-methylpentyl cyclopropylcarbamate [ACD/IUPAC Name]
2-[(Carbamoyloxy)methyl]-2-methylpentyl-cyclopropylcarbamat [German] [ACD/IUPAC Name]
24353-88-6 [RN]
2949
Carbamic acid, N-cyclopropyl-, 2-[[(aminocarbonyl)oxy]methyl]-2-methylpentyl ester [ACD/Index Name]
Cyclopropylcarbamate de 2-[(carbamoyloxy)méthyl]-2-méthylpentyle [French] [ACD/IUPAC Name]
J719A09W1G
Lorbamate
LORBAMATE, (R)-
LORBAMATE, (S)-
More...

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

8RKI388HPQ [DBID]
A5FJB96E8P [DBID]
AIDS127013 [DBID]
AIDS-127013 [DBID]
BRN 2854471 [DBID]
NSC 136659 [DBID]
NSC136659 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 444.8±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.3±3.0 kJ/mol
Flash Point: 222.8±22.9 °C
Index of Refraction: 1.498
Molar Refractivity: 66.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.64
ACD/LogD (pH 5.5): 1.60
ACD/BCF (pH 5.5): 9.62
ACD/KOC (pH 5.5): 175.99
ACD/LogD (pH 7.4): 1.60
ACD/BCF (pH 7.4): 9.62
ACD/KOC (pH 7.4): 175.99
Polar Surface Area: 91 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 43.8±5.0 dyne/cm
Molar Volume: 227.1±5.0 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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  317.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  67.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000301  (Modified Grain method)
    Subcooled liquid VP: 0.000752 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):  257.4
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1103.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.15E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.975E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -7.890  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.130
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5997
   Biowin2 (Non-Linear Model)     :   0.4100
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3228  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7089  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1747
   Biowin6 (MITI Non-Linear Model):   0.1688
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2461
 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):  0.1 Pa (0.000752 mm Hg)
  Log Koa (Koawin est  ): 10.130
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.99E-005 
       Octanol/air (Koa) model:  0.00331 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00108 
       Mackay model           :  0.00239 
       Octanol/air (Koa) model:  0.209 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.8219 E-12 cm3/molecule-sec
      Half-Life =     0.540 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.475 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00173 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  175.5
      Log Koc:  2.244 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.095E-005  L/mol-sec
  Kb Half-Life at pH 8:     309.547  years  
  Kb Half-Life at pH 7:    3095.473  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.028 (BCF = 10.68)
       log Kow used: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.987E+006  hours   (1.245E+005 days)
    Half-Life from Model Lake : 3.259E+007  hours   (1.358E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.54  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  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       0.00278         13           1000       
   Water     19.2            900          1000       
   Soil      80.7            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 1.53e+003 hr




                    

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