ChemSpider 2D Image | 2-Methyl-2-propanyl (2,4-dimethylphenyl)carbamate | C13H19NO2

2-Methyl-2-propanyl (2,4-dimethylphenyl)carbamate

  • Molecular FormulaC13H19NO2
  • Average mass221.296 Da
  • Monoisotopic mass221.141586 Da
  • ChemSpider ID4116910

More details:

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

(2,4-Diméthylphényl)carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl (2,4-dimethylphenyl)carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(2,4-dimethylphenyl)carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-(2,4-dimethylphenyl)-, 1,1-dimethylethyl ester [ACD/Index Name]
(2,4-Dimethyl-phenyl)-carbamic acid tert-butyl ester
(tert-butoxy)-N-(2,4-dimethylphenyl)carboxamide
[129822-43-1] [RN]
129822-43-1 [RN]
AC1NKBMY
AGN-PC-0LJOUB
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/43386030 [DBID]
ZINC07610487 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 268.9±29.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 50.7±3.0 kJ/mol
    Flash Point: 116.4±24.3 °C
    Index of Refraction: 1.536
    Molar Refractivity: 65.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.92
    ACD/LogD (pH 5.5): 3.66
    ACD/BCF (pH 5.5): 357.37
    ACD/KOC (pH 5.5): 2339.44
    ACD/LogD (pH 7.4): 3.66
    ACD/BCF (pH 7.4): 357.40
    ACD/KOC (pH 7.4): 2339.65
    Polar Surface Area: 38 Å2
    Polarizability: 26.1±0.5 10-24cm3
    Surface Tension: 37.0±3.0 dyne/cm
    Molar Volume: 211.0±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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  298.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000674  (Modified Grain method)
    Subcooled liquid VP: 0.00213 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):  8.628
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.4852 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.22E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.275E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -5.595  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.805
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6471
   Biowin2 (Non-Linear Model)     :   0.5761
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3016  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4316  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1867
   Biowin6 (MITI Non-Linear Model):   0.1179
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7667
 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):  0.284 Pa (0.00213 mm Hg)
  Log Koa (Koawin est  ): 9.805
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06E-005 
       Octanol/air (Koa) model:  0.00157 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000381 
       Mackay model           :  0.000844 
       Octanol/air (Koa) model:  0.111 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.8771 E-12 cm3/molecule-sec
      Half-Life =     0.165 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.978 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000613 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  490.6
      Log Koc:  2.691 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.920E-004  L/mol-sec
  Kb Half-Life at pH 8:     114.391  years  
  Kb Half-Life at pH 7:    1143.911  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.540 (BCF = 347.1)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  6.22E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.4E+004  hours   (583.5 days)
    Half-Life from Model Lake : 1.529E+005  hours   (6371 days)

 Removal In Wastewater Treatment:
    Total removal:              40.46  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    40.06  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       0.116           3.96         1000       
   Water     14.9            900          1000       
   Soil      79.3            1.8e+003     1000       
   Sediment  5.73            8.1e+003     0          
     Persistence Time: 1.27e+003 hr

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