ChemSpider 2D Image | Fenethacarb | C12H17NO2

Fenethacarb

  • Molecular FormulaC12H17NO2
  • Average mass207.269 Da
  • Monoisotopic mass207.125931 Da
  • ChemSpider ID32033

More details:

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

3,5-Diethylphenyl methylcarbamate [ACD/IUPAC Name]
3,5-Diethylphenyl-methylcarbamat [German] [ACD/IUPAC Name]
30087-47-9 [RN]
Fenethacarb
Méthylcarbamate de 3,5-diéthylphényle [French] [ACD/IUPAC Name]
Phenol, 3,5-diethyl-, methylcarbamate [ACD/Index Name]
(3,5-diethylphenyl) N-methylcarbamate
(3,5-diethylphenyl)n-methylcarbamate
3,5-diethylphenyl N-methylcarbamate
3,5-Diethylphenyl-N-methylcarbamate
More...

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

4HFM9Z3YRM [DBID]
AI3-27984 [DBID]
BRN 1956748 [DBID]
UNII:4HFM9Z3YRM [DBID]
UNII-4HFM9Z3YRM [DBID]
  • Miscellaneous

    • Toxicity:

      Organic Compound; Pesticide; Amine; Ether; Ester; Carbamate; Synthetic Compound Toxin, Toxin-Target Database T3D0967

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

Density: 1.0±0.1 g/cm3
Boiling Point: 294.2±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.4±3.0 kJ/mol
Flash Point: 131.7±27.3 °C
Index of Refraction: 1.510
Molar Refractivity: 60.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.15
ACD/LogD (pH 5.5): 3.06
ACD/BCF (pH 5.5): 124.03
ACD/KOC (pH 5.5): 1096.89
ACD/LogD (pH 7.4): 3.06
ACD/BCF (pH 7.4): 124.03
ACD/KOC (pH 7.4): 1096.88
Polar Surface Area: 38 Å2
Polarizability: 23.9±0.5 10-24cm3
Surface Tension: 34.9±3.0 dyne/cm
Molar Volume: 201.5±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) =  3.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  298.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000648  (Modified Grain method)
    Subcooled liquid VP: 0.00214 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):  67.42
       log Kow used: 3.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  90.216 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.89E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.621E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.25  (KowWin est)
  Log Kaw used:  -5.550  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.800
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8377
   Biowin2 (Non-Linear Model)     :   0.9028
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5447  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6053  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0335
   Biowin6 (MITI Non-Linear Model):   0.0537
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0675
 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):  0.285 Pa (0.00214 mm Hg)
  Log Koa (Koawin est  ): 8.800
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05E-005 
       Octanol/air (Koa) model:  0.000155 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00038 
       Mackay model           :  0.00084 
       Octanol/air (Koa) model:  0.0122 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.3391 E-12 cm3/molecule-sec
      Half-Life =     0.583 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.999 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00061 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  208.8
      Log Koc:  2.320 

 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 = 1.802 (BCF = 63.37)
       log Kow used: 3.25 (estimated)

 Volatilization from Water:
    Henry LC:  6.89E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.224E+004  hours   (509.8 days)
    Half-Life from Model Lake : 1.336E+005  hours   (5567 days)

 Removal In Wastewater Treatment:
    Total removal:               8.48  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.33  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       0.257           14           1000       
   Water     15.3            900          1000       
   Soil      83.8            1.8e+003     1000       
   Sediment  0.616           8.1e+003     0          
     Persistence Time: 1.34e+003 hr

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