ChemSpider 2D Image | 2-Methyl-2-propanyl (3-bromo-2-furyl)carbamate | C9H12BrNO3

2-Methyl-2-propanyl (3-bromo-2-furyl)carbamate

  • Molecular FormulaC9H12BrNO3
  • Average mass262.100 Da
  • Monoisotopic mass261.000061 Da
  • ChemSpider ID9405821

More details:

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

(3-Bromo-2-furyl)carbamate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl (3-bromo-2-furyl)carbamate [ACD/IUPAC Name]
2-Methyl-2-propanyl-(3-brom-2-furyl)carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-(3-bromo-2-furanyl)-, 1,1-dimethylethyl ester [ACD/Index Name]
704913-90-6 [RN]
CARBAMIC ACID, (3-BROMO-2-FURANYL)-, 1,1-DIMETHYLETHYL ESTER
MFCD24445296
tert-Butyl (3-bromofuran-2-yl)carbamate

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

Density: 1.5±0.1 g/cm3
Boiling Point: 245.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.3±3.0 kJ/mol
Flash Point: 102.3±23.2 °C
Index of Refraction: 1.545
Molar Refractivity: 56.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.34
ACD/LogD (pH 5.5): 3.06
ACD/BCF (pH 5.5): 124.88
ACD/KOC (pH 5.5): 1102.25
ACD/LogD (pH 7.4): 3.06
ACD/BCF (pH 7.4): 124.88
ACD/KOC (pH 7.4): 1102.24
Polar Surface Area: 51 Å2
Polarizability: 22.2±0.5 10-24cm3
Surface Tension: 41.2±3.0 dyne/cm
Molar Volume: 177.4±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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  281.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00177  (Modified Grain method)
    Subcooled liquid VP: 0.00514 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):  26.63
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  234.17 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.292E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -6.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.451
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4080
   Biowin2 (Non-Linear Model)     :   0.0429
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2251  (months      )
   Biowin4 (Primary Survey Model) :   3.3563  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1410
   Biowin6 (MITI Non-Linear Model):   0.0815
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0723
 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):  0.685 Pa (0.00514 mm Hg)
  Log Koa (Koawin est  ): 9.451
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.38E-006 
       Octanol/air (Koa) model:  0.000693 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000158 
       Mackay model           :  0.00035 
       Octanol/air (Koa) model:  0.0526 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.2709 E-12 cm3/molecule-sec
      Half-Life =     0.253 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.036 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000254 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  164.2
      Log Koc:  2.215 

 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 = 1.898 (BCF = 78.99)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.669E+004  hours   (1946 days)
    Half-Life from Model Lake : 5.095E+005  hours   (2.123E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              10.40  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.23  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       0.0617          6.07         1000       
   Water     11.4            1.44e+003    1000       
   Soil      87.8            2.88e+003    1000       
   Sediment  0.709           1.3e+004     0          
     Persistence Time: 2.19e+003 hr

Click to predict properties on the Chemicalize site


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