ChemSpider 2D Image | 2-Butan(~17~O)one | C4H817O

2-Butan(17O)one

  • Molecular FormulaC4H817O
  • Average mass73.105 Da
  • Monoisotopic mass73.061729 Da
  • ChemSpider ID9775421
  • Non-standard isotope - Non-standard isotope


More details:






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

2-Butan(17O)on [German] [ACD/IUPAC Name]
2-Butan(17O)one [ACD/IUPAC Name]
2-Butan(17O)one [French] [ACD/IUPAC Name]
2-Butanone-17O [ACD/Index Name]

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

Density: 0.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.367
Molar Refractivity: 20.6±0.3 cm3
#H bond acceptors:
#H bond donors:
#Freely Rotating Bonds:
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area:
Polarizability: 8.2±0.5 10-24cm3
Surface Tension: 21.0±3.0 dyne/cm
Molar Volume: 91.7±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) =  0.26
    Log Kow (Exper. database match) =  0.29
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  70.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -80.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  98.5  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -86.6 deg C
    BP  (exp database):  79.5 deg C
    VP  (exp database):  9.06E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.61e+004
       log Kow used: 0.29 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.23e+005 mg/L (25 deg C)
        Exper. Ref:  TAFT,RW ET AL. (1985)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  96451 mg/L
    Wat Sol (Exper. database match) =  223000.00
       Exper. Ref:  TAFT,RW ET AL. (1985)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.58E-005  atm-m3/mole
   Group Method:   5.60E-005  atm-m3/mole
   Exper Database: 5.69E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.228E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.29  (exp database)
  Log Kaw used:  -2.633  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.923
      Log Koa (experimental database):  2.710

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7200
   Biowin2 (Non-Linear Model)     :   0.8223
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0173  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7215  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6656
   Biowin6 (MITI Non-Linear Model):   0.8514
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3110
 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):  1.21E+004 Pa (90.6 mm Hg)
  Log Koa (Exp database): 2.710
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.48E-010 
       Octanol/air (Koa) model:  1.26E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.97E-009 
       Mackay model           :  1.99E-008 
       Octanol/air (Koa) model:  1.01E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3329 E-12 cm3/molecule-sec
      Half-Life =     8.025 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    96.295 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.44E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.827
      Log Koc:  0.583 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.29 (expkow database)

 Volatilization from Water:
    Henry LC:  5.69E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      9.604  hours
    Half-Life from Model Lake :        176  hours   (7.332 days)

 Removal In Wastewater Treatment:
    Total removal:               4.75  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.72  percent
    Total to Air:                2.95  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       12.6            223          1000       
   Water     44.4            360          1000       
   Soil      43              720          1000       
   Sediment  0.0827          3.24e+003    0          
     Persistence Time: 298 hr




                    

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