ChemSpider 2D Image | (5,6-~2~H_2_)Hexanal | C6H10D2O

(5,6-2H2)Hexanal

  • Molecular FormulaC6H10D2O
  • Average mass102.171 Da
  • Monoisotopic mass102.101372 Da
  • ChemSpider ID9291130
  • Non-standard isotope - Non-standard isotope


More details:






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

(5,6-2H2)Hexanal [ACD/IUPAC Name]
(5,6-2H2)Hexanal [German] [ACD/IUPAC Name]
(5,6-2H2)Hexanal [French] [ACD/IUPAC Name]
Hexanal-5,6-d2 [ACD/Index Name]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 127.9±3.0 °C at 760 mmHg
Vapour Pressure: 10.9±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.6±3.0 kJ/mol
Flash Point: 26.2±6.0 °C
Index of Refraction: 1.396
Molar Refractivity: 30.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.97
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 24.14
ACD/KOC (pH 5.5): 339.91
ACD/LogD (pH 7.4): 2.12
ACD/BCF (pH 7.4): 24.14
ACD/KOC (pH 7.4): 339.91
Polar Surface Area: 17 Å2
Polarizability: 11.9±0.5 10-24cm3
Surface Tension: 25.2±3.0 dyne/cm
Molar Volume: 124.9±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) =  1.80
    Log Kow (Exper. database match) =  1.78
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  132.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -55.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.57  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -56 deg C
    BP  (exp database):  131 deg C
    VP  (exp database):  1.13E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3527
       log Kow used: 1.78 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5640 mg/L (30 deg C)
        Exper. Ref:  DAVIS,PL (1968)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7706.6 mg/L
    Wat Sol (Exper. database match) =  5640.00
       Exper. Ref:  DAVIS,PL (1968)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-004  atm-m3/mole
   Group Method:   2.39E-004  atm-m3/mole
   Exper Database: 2.13E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.576E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (exp database)
  Log Kaw used:  -2.060  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.840
      Log Koa (experimental database):  4.410

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0929
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2985  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1689  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0236
   Biowin6 (MITI Non-Linear Model):   0.9839
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6653
 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):  1.51E+003 Pa (11.3 mm Hg)
  Log Koa (Exp database): 4.410
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99E-009 
       Octanol/air (Koa) model:  6.31E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.19E-008 
       Mackay model           :  1.59E-007 
       Octanol/air (Koa) model:  5.05E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.8311 E-12 cm3/molecule-sec
      Half-Life =     0.371 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.452 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.16E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.34
      Log Koc:  1.239 

 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 = 0.671 (BCF = 4.684)
       log Kow used: 1.78 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000213 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      3.772  hours
    Half-Life from Model Lake :      125.1  hours   (5.211 days)

 Removal In Wastewater Treatment:
    Total removal:              11.19  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  percent
    Total to Air:                9.26  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.97            8.1          1000       
   Water     36.1            208          1000       
   Soil      60.8            416          1000       
   Sediment  0.0952          1.87e+003    0          
     Persistence Time: 185 hr




                    

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