ChemSpider 2D Image | tert-Butyl 2-furylcarbamate | C9H13NO3

tert-Butyl 2-furylcarbamate

  • Molecular FormulaC9H13NO3
  • Average mass183.204 Da
  • Monoisotopic mass183.089539 Da
  • ChemSpider ID281132

More details:

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

2-Furylcarbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl 2-furylcarbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-2-furylcarbamat [German] [ACD/IUPAC Name]
56267-47-1 [RN]
Carbamic acid, N-2-furanyl-, 1,1-dimethylethyl ester [ACD/Index Name]
MFCD02682023 [MDL number]
tert-Butyl 2-furylcarbamate
TERT-BUTYL N-(2-FURYL)CARBAMATE
tert-butyl N-(furan-2-yl)carbamate
(tert-butoxy)-N-(2-furyl)carboxamide
More...

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

16737-36-3/56267-47-1 [DBID]
CCRIS 4693 [DBID]
NSC250629 [DBID]
ZINC00158480 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 205.3±13.0 °C at 760 mmHg
    Vapour Pressure: 0.3±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 44.2±3.0 kJ/mol
    Flash Point: 78.0±19.8 °C
    Index of Refraction: 1.513
    Molar Refractivity: 48.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.83
    ACD/LogD (pH 5.5): 2.48
    ACD/BCF (pH 5.5): 45.42
    ACD/KOC (pH 5.5): 534.43
    ACD/LogD (pH 7.4): 2.48
    ACD/BCF (pH 7.4): 45.42
    ACD/KOC (pH 7.4): 534.43
    Polar Surface Area: 51 Å2
    Polarizability: 19.2±0.5 10-24cm3
    Surface Tension: 37.5±3.0 dyne/cm
    Molar Volume: 161.2±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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  236.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0382  (Modified Grain method)
    Subcooled liquid VP: 0.0524 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):  402
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  964.34 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.10E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.291E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -5.681  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.161
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5559
   Biowin2 (Non-Linear Model)     :   0.4239
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5355  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6236  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2171
   Biowin6 (MITI Non-Linear Model):   0.1785
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0232
 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):  6.99 Pa (0.0524 mm Hg)
  Log Koa (Koawin est  ): 8.161
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.29E-007 
       Octanol/air (Koa) model:  3.56E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.55E-005 
       Mackay model           :  3.43E-005 
       Octanol/air (Koa) model:  0.00284 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.5018 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.640 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.49E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  99.33
      Log Koc:  1.997 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.502E-003  L/mol-sec
  Kb Half-Life at pH 8:      14.622  years  
  Kb Half-Life at pH 7:     146.215  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.212 (BCF = 16.3)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  5.1E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.554E+004  hours   (647.5 days)
    Half-Life from Model Lake : 1.696E+005  hours   (7068 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  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       0.057           1.28         1000       
   Water     22.5            900          1000       
   Soil      77.2            1.8e+003     1000       
   Sediment  0.178           8.1e+003     0          
     Persistence Time: 990 hr

    Click to predict properties on the Chemicalize site


    Advertisement