ChemSpider 2D Image | 3,5-Diisopropylphenyl methylcarbamate | C14H21NO2

3,5-Diisopropylphenyl methylcarbamate

  • Molecular FormulaC14H21NO2
  • Average mass235.322 Da
  • Monoisotopic mass235.157227 Da
  • ChemSpider ID9131

More details:

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

3,5-Diisopropylphenyl methylcarbamate [ACD/IUPAC Name]
3,5-diisopropylphenyl N-methylcarbamate
3,5-Diisopropylphenyl-methylcarbamat [German] [ACD/IUPAC Name]
330-64-3 [RN]
Méthylcarbamate de 3,5-diisopropylphényle [French] [ACD/IUPAC Name]
Phenol, 3,5-bis(1-methylethyl)-, 1-(N-methylcarbamate)
Phenol, 3,5-bis(1-methylethyl)-, methylcarbamate [ACD/Index Name]
[3,5-DI(PROPAN-2-YL)PHENYL] N-METHYLCARBAMATE
3,5-Bis(1-methylethyl)phenol, methylcarbamate
3,5-Bis(1-methylethyl)phenyl methylcarbamate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-25780 [DBID]
BRN 1978356 [DBID]
Caswell No. 356A [DBID]
DRC 2823 [DBID]
ENT 25,780 [DBID]
EPA Pesticide Chemical Code 356200 [DBID]
HRS 1422 [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: 297.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.8±3.0 kJ/mol
Flash Point: 133.8±27.3 °C
Index of Refraction: 1.501
Molar Refractivity: 69.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.84
ACD/LogD (pH 5.5): 3.59
ACD/BCF (pH 5.5): 315.18
ACD/KOC (pH 5.5): 2138.33
ACD/LogD (pH 7.4): 3.59
ACD/BCF (pH 7.4): 315.18
ACD/KOC (pH 7.4): 2138.30
Polar Surface Area: 38 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 33.3±3.0 dyne/cm
Molar Volume: 236.0±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) =  4.08
    Log Kow (Exper. database match) =  3.79
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  309.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000355  (Modified Grain method)
    Subcooled liquid VP: 0.00116 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):  16.51
       log Kow used: 3.79 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.258 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.658E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (exp database)
  Log Kaw used:  -5.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.092
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8244
   Biowin2 (Non-Linear Model)     :   0.8618
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4827  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5648  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0242
   Biowin6 (MITI Non-Linear Model):   0.0538
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0108
 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):  0.155 Pa (0.00116 mm Hg)
  Log Koa (Koawin est  ): 9.092
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94E-005 
       Octanol/air (Koa) model:  0.000303 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0007 
       Mackay model           :  0.00155 
       Octanol/air (Koa) model:  0.0237 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.5879 E-12 cm3/molecule-sec
      Half-Life =     0.546 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.553 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00112 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  520.1
      Log Koc:  2.716 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.891E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.241  days   
  Kb Half-Life at pH 7:      42.411  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.218 (BCF = 165.3)
       log Kow used: 3.79 (expkow database)

 Volatilization from Water:
    Henry LC:  1.22E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7364  hours   (306.8 days)
    Half-Life from Model Lake : 8.046E+004  hours   (3352 days)

 Removal In Wastewater Treatment:
    Total removal:              21.48  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.22  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.309           13.1         1000       
   Water     15.2            900          1000       
   Soil      82.3            1.8e+003     1000       
   Sediment  2.19            8.1e+003     0          
     Persistence Time: 1.28e+003 hr

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