ChemSpider 2D Image | (1E)-1-(2-Chlorophenyl)-1-nonen-3-one | C15H19ClO

(1E)-1-(2-Chlorophenyl)-1-nonen-3-one

  • Molecular FormulaC15H19ClO
  • Average mass250.764 Da
  • Monoisotopic mass250.112442 Da
  • ChemSpider ID4523901

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E)-1-(2-Chlorophenyl)-1-nonen-3-one [ACD/IUPAC Name]
(1E)-1-(2-Chlorophényl)-1-nonén-3-one [French] [ACD/IUPAC Name]
(1E)-1-(2-Chlorphenyl)-1-nonen-3-on [German] [ACD/IUPAC Name]
1-Nonen-3-one, 1-(2-chlorophenyl)-, (1E)- [ACD/Index Name]
(1E)-1-(2-CHLOROPHENYL)NON-1-EN-3-ONE
(E)-1-(2-Chlorophenyl)non-1-en-3-one
51469-49-9 [RN]

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

NSC140783 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 370.4±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.7±3.0 kJ/mol
Flash Point: 222.5±12.1 °C
Index of Refraction: 1.540
Molar Refractivity: 74.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.21
ACD/LogD (pH 5.5): 5.29
ACD/BCF (pH 5.5): 6151.17
ACD/KOC (pH 5.5): 17936.08
ACD/LogD (pH 7.4): 5.29
ACD/BCF (pH 7.4): 6151.17
ACD/KOC (pH 7.4): 17936.08
Polar Surface Area: 17 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 37.4±3.0 dyne/cm
Molar Volume: 238.5±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) =  5.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.73E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00029 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):  0.9599
       log Kow used: 5.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12945 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.58E-006  atm-m3/mole
   Group Method:   1.14E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.313E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.14  (KowWin est)
  Log Kaw used:  -3.835  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.975
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5610
   Biowin2 (Non-Linear Model)     :   0.2356
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7143  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5674  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3827
   Biowin6 (MITI Non-Linear Model):   0.1986
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7542
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0387 Pa (0.00029 mm Hg)
  Log Koa (Koawin est  ): 8.975
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.76E-005 
       Octanol/air (Koa) model:  0.000232 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00279 
       Mackay model           :  0.00617 
       Octanol/air (Koa) model:  0.0182 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.5338 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  68.3738 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.086 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.877 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.00448 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5691
      Log Koc:  3.755 

 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 = 3.256 (BCF = 1802)
       log Kow used: 5.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      814.9  hours   (33.95 days)
    Half-Life from Model Lake :       9023  hours   (375.9 days)

 Removal In Wastewater Treatment:
    Total removal:              81.68  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.97  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.107           3.6          1000       
   Water     10.4            900          1000       
   Soil      57.3            1.8e+003     1000       
   Sediment  32.2            8.1e+003     0          
     Persistence Time: 1.53e+003 hr

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