ChemSpider 2D Image | butamben | C11H15NO2

butamben

  • Molecular FormulaC11H15NO2
  • Average mass193.242 Da
  • Monoisotopic mass193.110275 Da
  • ChemSpider ID2388

More details:



Featured data source



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

Density: 1.1±0.1 g/cm3
Boiling Point: 325.7±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.8±3.0 kJ/mol
Flash Point: 184.6±17.9 °C
Index of Refraction: 1.540
Molar Refractivity: 56.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 2.62
ACD/BCF (pH 5.5): 57.29
ACD/KOC (pH 5.5): 630.86
ACD/LogD (pH 7.4): 2.62
ACD/BCF (pH 7.4): 57.33
ACD/KOC (pH 7.4): 631.34
Polar Surface Area: 52 Å2
Polarizability: 22.3±0.5 10-24cm3
Surface Tension: 42.5±3.0 dyne/cm
Molar Volume: 179.1±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) =  2.78
    Log Kow (Exper. database match) =  2.87
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  309.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000571  (Modified Grain method)
    MP  (exp database):  58 deg C
    BP  (exp database):  174 @ 8 mm Hg deg C
    Subcooled liquid VP: 0.00116 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):  167.6
       log Kow used: 2.87 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  335 mg/L (25 deg C)
        Exper. Ref:  SUZUKI,T (1991)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  178.71 mg/L
    Wat Sol (Exper. database match) =  335.00
       Exper. Ref:  SUZUKI,T (1991)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.87E-008  atm-m3/mole
   Group Method:   1.99E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.663E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (exp database)
  Log Kaw used:  -5.931  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.801
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7044
   Biowin2 (Non-Linear Model)     :   0.9864
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0757  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9586  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5048
   Biowin6 (MITI Non-Linear Model):   0.4888
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0291
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.155 Pa (0.00116 mm Hg)
  Log Koa (Koawin est  ): 8.801
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94E-005 
       Octanol/air (Koa) model:  0.000155 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0007 
       Mackay model           :  0.00155 
       Octanol/air (Koa) model:  0.0123 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.3657 E-12 cm3/molecule-sec
      Half-Life =     0.272 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.260 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00112 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  131.7
      Log Koc:  2.119 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.036E-003  L/mol-sec
  Kb Half-Life at pH 8:      10.789  years  
  Kb Half-Life at pH 7:     107.893  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.510 (BCF = 32.35)
       log Kow used: 2.87 (expkow database)

 Volatilization from Water:
    Henry LC:  1.99E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  4.09E+004  hours   (1704 days)
    Half-Life from Model Lake : 4.463E+005  hours   (1.86E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.73  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.61  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       0.222           6.52         1000       
   Water     20.2            360          1000       
   Soil      79.3            720          1000       
   Sediment  0.266           3.24e+003    0          
     Persistence Time: 620 hr




                    

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