ChemSpider 2D Image | butacarb | C16H25NO2

butacarb

  • Molecular FormulaC16H25NO2
  • Average mass263.375 Da
  • Monoisotopic mass263.188538 Da
  • ChemSpider ID16607

More details:






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

2655-19-8 [RN]
3,5-Bis(2-methyl-2-propanyl)phenyl methylcarbamate [ACD/IUPAC Name]
3,5-Bis(2-methyl-2-propanyl)phenyl-methylcarbamat [German] [ACD/IUPAC Name]
3,5-Di-tert-butylphenyl methylcarbamate
3,5-Di-tert-butylphenyl-methylcarbamat
butacarb [ISO]
Butacarbe [French]
Méthylcarbamate de 3,5-bis(2-méthyl-2-propanyl)phényle [French] [ACD/IUPAC Name]
Phenol, 3,5-bis(1,1-dimethylethyl)-, methylcarbamate [ACD/Index Name]
(3,5-ditert-butylphenyl) N-methylcarbamate
More...

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

48SLE5Y118 [DBID]
. [DBID]
BRN 1914596 [DBID]
BTS 14639 [DBID]
Caswell No. 291B [DBID]
EPA Pesticide Chemical Code 291300 [DBID]
HSDB 2799 [DBID]
RD 14639 [DBID]
UNII:48SLE5Y118 [DBID]
UNII-48SLE5Y118 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Toxicity:

      Organic Compound; Pesticide; Amine; Ester; Carbamate; Synthetic Compound Toxin, Toxin-Target Database T3D0936

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

Density: 1.0±0.1 g/cm3
Boiling Point: 313.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.5±3.0 kJ/mol
Flash Point: 143.4±27.9 °C
Index of Refraction: 1.491
Molar Refractivity: 78.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.54
ACD/LogD (pH 5.5): 4.39
ACD/BCF (pH 5.5): 1278.50
ACD/KOC (pH 5.5): 5826.06
ACD/LogD (pH 7.4): 4.39
ACD/BCF (pH 7.4): 1278.49
ACD/KOC (pH 7.4): 5826.00
Polar Surface Area: 38 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 30.5±3.0 dyne/cm
Molar Volume: 269.3±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) =  4.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.37E-005  (Modified Grain method)
    MP  (exp database):  103 deg C
    VP  (exp database):  1.98E-06 mm Hg at 20 deg C
    Subcooled liquid VP: 1.17E-005 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.088
       log Kow used: 4.99 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  15 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.9383 mg/L
    Wat Sol (Exper. database match) =  15.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.14E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.666E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.99  (KowWin est)
  Log Kaw used:  -5.058  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.048
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3338
   Biowin2 (Non-Linear Model)     :   0.0404
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1462  (months      )
   Biowin4 (Primary Survey Model) :   3.3545  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0479
   Biowin6 (MITI Non-Linear Model):   0.0334
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6757
 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):  0.00156 Pa (1.17E-005 mm Hg)
  Log Koa (Koawin est  ): 10.048
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00192 
       Octanol/air (Koa) model:  0.00274 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.065 
       Mackay model           :  0.133 
       Octanol/air (Koa) model:  0.18 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.4844 E-12 cm3/molecule-sec
      Half-Life =     0.738 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.861 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1086
      Log Koc:  3.036 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.460E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.494  days   
  Kb Half-Life at pH 7:      54.939  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.143 (BCF = 1391)
       log Kow used: 4.99 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4442  hours   (185.1 days)
    Half-Life from Model Lake : 4.859E+004  hours   (2025 days)

 Removal In Wastewater Treatment:
    Total removal:              77.38  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    76.71  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       0.221           17.7         1000       
   Water     8.25            1.44e+003    1000       
   Soil      66.9            2.88e+003    1000       
   Sediment  24.6            1.3e+004     0          
     Persistence Time: 2.44e+003 hr




                    

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