ChemSpider 2D Image | Heptenal | C7H12O

Heptenal

  • Molecular FormulaC7H12O
  • Average mass112.170 Da
  • Monoisotopic mass112.088814 Da
  • ChemSpider ID4446437

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-2-Hepten-1-al
2-heptenal [ACD/IUPAC Name]
(2E)-2-Heptenal [ACD/IUPAC Name]
(2E)-2-Heptenal [German] [ACD/IUPAC Name]
(2E)-2-Hepténal [French] [ACD/IUPAC Name]
(2E)-Hept-2-enal
(E)-2-heptenal
18829-55-5 [RN]
242-608-0 [EINECS]
2463-63-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1700822 [DBID]
3165 [DBID]
MFCD00007010 [DBID]
00502_FLUKA [DBID]
251763_ALDRICH [DBID]
324140_ALDRICH [DBID]
AI3-36270 [DBID]
BRN 1700822 [DBID]
BRN 1745160 [DBID]
CCRIS 3505 [DBID]
More...

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

    Density: 0.8±0.1 g/cm3
    Boiling Point: 166.0±0.0 °C at 760 mmHg
    Vapour Pressure: 1.8±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 40.2±3.0 kJ/mol
    Flash Point: 53.3±0.0 °C
    Index of Refraction: 1.428
    Molar Refractivity: 34.7±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.11
    ACD/LogD (pH 5.5): 1.56
    ACD/BCF (pH 5.5): 9.02
    ACD/KOC (pH 5.5): 168.01
    ACD/LogD (pH 7.4): 1.56
    ACD/BCF (pH 7.4): 9.02
    ACD/KOC (pH 7.4): 168.01
    Polar Surface Area: 17 Å2
    Polarizability: 13.8±0.5 10-24cm3
    Surface Tension: 26.6±3.0 dyne/cm
    Molar Volume: 135.0±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) =  2.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  161.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -43.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  166 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1810
       log Kow used: 2.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5544.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-004  atm-m3/mole
   Group Method:   6.43E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.541E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.07  (KowWin est)
  Log Kaw used:  -2.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.341
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0872
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2719  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1516  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9509
   Biowin6 (MITI Non-Linear Model):   0.9676
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4923
 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):  229 Pa (1.72 mm Hg)
  Log Koa (Koawin est  ): 4.341
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.31E-008 
       Octanol/air (Koa) model:  5.38E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.72E-007 
       Mackay model           :  1.05E-006 
       Octanol/air (Koa) model:  4.31E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.9320 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  42.5160 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.214 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    3.019 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.091000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.182000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    12.593 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.297 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 7.6E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  31.97
      Log Koc:  1.505 

 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 = 0.897 (BCF = 7.897)
       log Kow used: 2.07 (estimated)

 Volatilization from Water:
    Henry LC:  6.43E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      10.72  hours
    Half-Life from Model Lake :      205.8  hours   (8.575 days)

 Removal In Wastewater Treatment:
    Total removal:               5.53  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.16  percent
    Total to Air:                3.28  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.4             6.3          1000       
   Water     31              208          1000       
   Soil      67.5            416          1000       
   Sediment  0.107           1.87e+003    0          
     Persistence Time: 241 hr

    Click to predict properties on the Chemicalize site


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