ChemSpider 2D Image | Mebutamate | C10H20N2O4

Mebutamate

  • Molecular FormulaC10H20N2O4
  • Average mass232.277 Da
  • Monoisotopic mass232.142303 Da
  • ChemSpider ID5919

More details:



Featured data source



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

1,3-Propanediol, 2-methyl-2-(1-methylpropyl)-, dicarbamate [ACD/Index Name]
2,2-Dicarbamoyloxymethyl-3-methylpentane
2-[(Carbamoyloxy)methyl]-2,3-dimethylpentyl carbamate [ACD/IUPAC Name]
2-[(carbamoyloxy)methyl]-2,3-dimethylpentyl carbamate (non-preferred name)
2-[(Carbamoyloxy)methyl]-2,3-dimethylpentylcarbamat [German] [ACD/IUPAC Name]
200-587-5 [EINECS]
2-sec-Butyl-2-methyltrimethylenecarbamate
Capla [Trade name]
Carbamate de 2-[(carbamoyloxy)méthyl]-2,3-diméthylpentyle [French] [ACD/IUPAC Name]
Carbamic Acid 2-sec-Butyl-2-methyltrimethylene Ester
More...

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

BRN 1788226 [DBID]
D01807 [DBID]
DEA No. 2800 [DBID]
NSC 163921 [DBID]
NSC163921 [DBID]
W 583 [DBID]
W-583 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 435.0±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.1±3.0 kJ/mol
Flash Point: 216.8±20.3 °C
Index of Refraction: 1.477
Molar Refractivity: 58.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.05
ACD/LogD (pH 5.5): 1.14
ACD/BCF (pH 5.5): 4.30
ACD/KOC (pH 5.5): 98.91
ACD/LogD (pH 7.4): 1.14
ACD/BCF (pH 7.4): 4.30
ACD/KOC (pH 7.4): 98.91
Polar Surface Area: 105 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 41.9±3.0 dyne/cm
Molar Volume: 208.3±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) =  1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  289.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00111  (Modified Grain method)
    MP  (exp database):  77 deg C
    Subcooled liquid VP: 0.00347 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):  1885
       log Kow used: 1.40 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1000 mg/L ( deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5057.5 mg/L
    Wat Sol (Exper. database match) =  1000.00
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.45E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.800E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.40  (KowWin est)
  Log Kaw used:  -7.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.399
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6121
   Biowin2 (Non-Linear Model)     :   0.5015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3803  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7464  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1006
   Biowin6 (MITI Non-Linear Model):   0.1550
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1753
 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):  0.463 Pa (0.00347 mm Hg)
  Log Koa (Koawin est  ): 9.399
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.48E-006 
       Octanol/air (Koa) model:  0.000615 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000234 
       Mackay model           :  0.000518 
       Octanol/air (Koa) model:  0.0469 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.0144 E-12 cm3/molecule-sec
      Half-Life =     0.509 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.108 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000376 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  290.3
      Log Koc:  2.463 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.320E-004  L/mol-sec
  Kb Half-Life at pH 8:     166.327  years  
  Kb Half-Life at pH 7:    1663.267  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.378 (BCF = 2.389)
       log Kow used: 1.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.45E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.642E+006  hours   (1.518E+005 days)
    Half-Life from Model Lake : 3.973E+007  hours   (1.656E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.00289         12.2         1000       
   Water     34.8            900          1000       
   Soil      65.1            1.8e+003     1000       
   Sediment  0.0836          8.1e+003     0          
     Persistence Time: 1.15e+003 hr




                    

Click to predict properties on the Chemicalize site


Feedback Form