ChemSpider 2D Image | (2,2,3,3,4,4,4-~2~H_7_)Butanal | C4HD7O


  • Molecular FormulaC4HD7O
  • Average mass79.149 Da
  • Monoisotopic mass79.101456 Da
  • ChemSpider ID17262282
  • Non-standard isotope - Non-standard isotope

More details:

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

(2,2,3,3,4,4,4-2H7)Butanal [ACD/IUPAC Name]
(2,2,3,3,4,4,4-2H7)Butanal [German] [ACD/IUPAC Name]
(2,2,3,3,4,4,4-2H7)Butanal [French] [ACD/IUPAC Name]
Butanal-2,2,3,3,4,4,4-d7 [ACD/Index Name]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 77.6±3.0 °C at 760 mmHg
Vapour Pressure: 96.0±0.1 mmHg at 25°C
Enthalpy of Vaporization: 31.9±3.0 kJ/mol
Flash Point: -11.1±0.0 °C
Index of Refraction: 1.370
Molar Refractivity: 20.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.91
ACD/LogD (pH 5.5): 0.84
ACD/BCF (pH 5.5): 2.58
ACD/KOC (pH 5.5): 68.52
ACD/LogD (pH 7.4): 0.84
ACD/BCF (pH 7.4): 2.58
ACD/KOC (pH 7.4): 68.52
Polar Surface Area: 17 Å2
Polarizability: 8.2±0.5 10-24cm3
Surface Tension: 22.5±3.0 dyne/cm
Molar Volume: 91.9±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) =  0.82
    Log Kow (Exper. database match) =  0.88
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  84.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -80.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  108  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -99 deg C
    BP  (exp database):  74.8 deg C
    VP  (exp database):  1.11E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.385e+004
       log Kow used: 0.88 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  7.1e+004 mg/L (25 deg C)
        Exper. Ref:  UNION CARBIDE (1974)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65793 mg/L
    Wat Sol (Exper. database match) =  71000.00
       Exper. Ref:  UNION CARBIDE (1974)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-004  atm-m3/mole
   Group Method:   1.20E-004  atm-m3/mole
   Exper Database: 1.15E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.297E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.88  (exp database)
  Log Kaw used:  -2.328  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.208
      Log Koa (experimental database):  3.390

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9978
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0621  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9403  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0083
   Biowin6 (MITI Non-Linear Model):   0.9831
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9311
 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):  1.48E+004 Pa (111 mm Hg)
  Log Koa (Exp database): 3.390
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E-010 
       Octanol/air (Koa) model:  6.03E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.32E-009 
       Mackay model           :  1.62E-008 
       Octanol/air (Koa) model:  4.82E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.4314 E-12 cm3/molecule-sec
      Half-Life =     0.421 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.047 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.18E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.096
      Log Koc:  0.707 

 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: 0.88 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000115 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       5.19  hours
    Half-Life from Model Lake :      127.8  hours   (5.326 days)

 Removal In Wastewater Treatment:
    Total removal:               7.31  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.70  percent
    Total to Air:                5.52  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.4             10.9         1000       
   Water     48.1            360          1000       
   Soil      48.5            720          1000       
   Sediment  0.0942          3.24e+003    0          
     Persistence Time: 229 hr


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