ChemSpider 2D Image | tert-Butyl (3-fluorophenyl)carbamate | C11H14FNO2

tert-Butyl (3-fluorophenyl)carbamate

  • Molecular FormulaC11H14FNO2
  • Average mass211.233 Da
  • Monoisotopic mass211.100861 Da
  • ChemSpider ID2063512

More details:

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

(3-Fluorophényl)carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
1,1-Dimethylethyl N-(3-fluorophenyl)carbamate
2-Methyl-2-propanyl (3-fluorophenyl)carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(3-fluorphenyl)carbamat [German] [ACD/IUPAC Name]
81740-18-3 [RN]
Carbamic acid, N-(3-fluorophenyl)-, 1,1-dimethylethyl ester [ACD/Index Name]
N-(tert-Butoxycarbonyl)-3-fluoroaniline
tert-Butyl (3-fluorophenyl)carbamate
tert-butyl N-(3-fluorophenyl)carbamate
(3-Fluoro-phenyl)-carbamic acid tert-butyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
ZINC02523072 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 231.6±23.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 46.8±3.0 kJ/mol
    Flash Point: 93.9±22.6 °C
    Index of Refraction: 1.527
    Molar Refractivity: 56.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.44
    ACD/LogD (pH 5.5): 3.35
    ACD/BCF (pH 5.5): 207.83
    ACD/KOC (pH 5.5): 1587.15
    ACD/LogD (pH 7.4): 3.35
    ACD/BCF (pH 7.4): 207.83
    ACD/KOC (pH 7.4): 1587.15
    Polar Surface Area: 38 Å2
    Polarizability: 22.3±0.5 10-24cm3
    Surface Tension: 37.6±3.0 dyne/cm
    Molar Volume: 182.7±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  263.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  58.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00658  (Modified Grain method)
    Subcooled liquid VP: 0.0135 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):  56.58
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  88.374 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.96E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.232E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -5.613  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.923
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2674
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0666  (months      )
   Biowin4 (Primary Survey Model) :   3.5966  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1593
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1186
 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):  1.8 Pa (0.0135 mm Hg)
  Log Koa (Koawin est  ): 8.923
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67E-006 
       Octanol/air (Koa) model:  0.000206 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.02E-005 
       Mackay model           :  0.000133 
       Octanol/air (Koa) model:  0.0162 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.9361 E-12 cm3/molecule-sec
      Half-Life =     0.198 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.380 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.68E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  296.7
      Log Koc:  2.472 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.548E-004  L/mol-sec
  Kb Half-Life at pH 8:      39.591  years  
  Kb Half-Life at pH 7:     395.906  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.852 (BCF = 71.11)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  5.96E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.428E+004  hours   (595 days)
    Half-Life from Model Lake : 1.559E+005  hours   (6496 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       0.0923          4.76         1000       
   Water     13.3            1.44e+003    1000       
   Soil      85.9            2.88e+003    1000       
   Sediment  0.709           1.3e+004     0          
     Persistence Time: 1.83e+003 hr

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