ChemSpider 2D Image | (2Z)-Hexenal | C6H10O

(2Z)-Hexenal

  • Molecular FormulaC6H10O
  • Average mass98.143 Da
  • Monoisotopic mass98.073166 Da
  • ChemSpider ID4934160

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-2-Hexenal
(2Z)-2-Hexenal [German] [ACD/IUPAC Name]
(2Z)-2-Hexénal [French] [ACD/IUPAC Name]
(2Z)-Hexenal
(Z)-2-Hexenal
16635-54-4 [RN]
2-Hexenal, (2Z)- [ACD/Index Name]
3648050 [Beilstein]
cis-2-Hexenal
VH1U4 &&Z Form [WLN]
More...

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

KX1W9X5P0E [DBID]
UNII:KX1W9X5P0E [DBID]
UNII-KX1W9X5P0E [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 146.5±0.0 °C at 760 mmHg
Vapour Pressure: 4.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 38.4±3.0 kJ/mol
Flash Point: 38.3±0.0 °C
Index of Refraction: 1.422
Molar Refractivity: 30.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.58
ACD/LogD (pH 5.5): 1.17
ACD/BCF (pH 5.5): 4.59
ACD/KOC (pH 5.5): 103.52
ACD/LogD (pH 7.4): 1.17
ACD/BCF (pH 7.4): 4.59
ACD/KOC (pH 7.4): 103.52
Polar Surface Area: 17 Å2
Polarizability: 11.9±0.5 10-24cm3
Surface Tension: 25.7±3.0 dyne/cm
Molar Volume: 118.5±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) =  1.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  139.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -55.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.72  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  146.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5261
       log Kow used: 1.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16706 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.88E-005  atm-m3/mole
   Group Method:   4.55E-005  atm-m3/mole
   Exper Database: 4.89E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.159E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.58  (KowWin est)
  Log Kaw used:  -2.699  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.279
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0939
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3029  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1718  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9432
   Biowin6 (MITI Non-Linear Model):   0.9668
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4663
 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):  576 Pa (4.32 mm Hg)
  Log Koa (Koawin est  ): 4.279
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.21E-009 
       Octanol/air (Koa) model:  4.67E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.88E-007 
       Mackay model           :  4.17E-007 
       Octanol/air (Koa) model:  3.73E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.5189 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  41.1029 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.332 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    3.123 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): 3.02E-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 = 0.519 (BCF = 3.306)
       log Kow used: 1.58 (estimated)

 Volatilization from Water:
    Henry LC:  4.89E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      12.87  hours
    Half-Life from Model Lake :      223.5  hours   (9.313 days)

 Removal In Wastewater Treatment:
    Total removal:               4.51  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  percent
    Total to Air:                2.56  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.4             5.6          1000       
   Water     36.4            208          1000       
   Soil      62.1            416          1000       
   Sediment  0.0841          1.87e+003    0          
     Persistence Time: 223 hr

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