ChemSpider 2D Image | Non-2-enoic acid | C9H16O2

Non-2-enoic acid

  • Molecular FormulaC9H16O2
  • Average mass156.222 Da
  • Monoisotopic mass156.115036 Da
  • ChemSpider ID88206

More details:






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

223-171-5 [EINECS]
2-Nonenoic acid [ACD/Index Name]
2-Nonensäure [German] [ACD/IUPAC Name]
3760-11-0 [RN]
Acide 2-nonénoïque [French] [ACD/IUPAC Name]
Non-2-enoic acid [ACD/IUPAC Name]
QV1U7 [WLN]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 261.5±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 55.0±6.0 kJ/mol
Flash Point: 168.3±9.6 °C
Index of Refraction: 1.461
Molar Refractivity: 45.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.46
ACD/LogD (pH 5.5): 2.28
ACD/BCF (pH 5.5): 21.00
ACD/KOC (pH 5.5): 187.35
ACD/LogD (pH 7.4): 0.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.04
Polar Surface Area: 37 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 34.0±3.0 dyne/cm
Molar Volume: 165.3±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  267.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  58.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00532  (Modified Grain method)
    Subcooled liquid VP: 0.0108 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  263.7
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  148.61 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-006  atm-m3/mole
   Group Method:   7.73E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.147E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -4.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.427
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8543
   Biowin2 (Non-Linear Model)     :   0.9636
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5169  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2770  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6884
   Biowin6 (MITI Non-Linear Model):   0.7980
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6085
 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):  1.44 Pa (0.0108 mm Hg)
  Log Koa (Koawin est  ): 7.427
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08E-006 
       Octanol/air (Koa) model:  6.56E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.52E-005 
       Mackay model           :  0.000167 
       Octanol/air (Koa) model:  0.000525 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.9641 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  29.6241 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    4.760 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    4.333 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.000121 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  47.26
      Log Koc:  1.674 

 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: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  7.73E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:        948  hours   (39.5 days)
    Half-Life from Model Lake : 1.045E+004  hours   (435.3 days)

 Removal In Wastewater Treatment:
    Total removal:               9.42  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.22  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.15            7.95         1000       
   Water     27.1            208          1000       
   Soil      71.2            416          1000       
   Sediment  0.578           1.87e+003    0          
     Persistence Time: 287 hr




                    

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