ChemSpider 2D Image | 2-heptylcyclopentan-1-one oxime | C12H23NO

2-heptylcyclopentan-1-one oxime

  • Molecular FormulaC12H23NO
  • Average mass197.317 Da
  • Monoisotopic mass197.177963 Da
  • ChemSpider ID4899043
  • Double-bond stereo - Double-bond stereo


More details:






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

(1Z)-2-Heptyl-N-hydroxycyclopentanimin [German] [ACD/IUPAC Name]
(1Z)-2-Heptyl-N-hydroxycyclopentanimine [ACD/IUPAC Name]
(1Z)-2-Heptyl-N-hydroxycyclopentanimine [French] [ACD/IUPAC Name]
165385-93-3 [RN]
2-heptylcyclopentan-1-one oxime
Cyclopentanone, 2-heptyl-, oxime, (1Z)- [ACD/Index Name]
2-HEPTYLCYCLOPENTAN-1-ONEOXIME
2-Heptylcyclopentanone oxime
MFCD00180247
MFCD09998437 [MDL number]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 303.4±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 59.8±6.0 kJ/mol
Flash Point: 182.8±8.5 °C
Index of Refraction: 1.507
Molar Refractivity: 59.0±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.24
ACD/LogD (pH 5.5): 4.41
ACD/BCF (pH 5.5): 1313.46
ACD/KOC (pH 5.5): 5939.65
ACD/LogD (pH 7.4): 4.41
ACD/BCF (pH 7.4): 1313.44
ACD/KOC (pH 7.4): 5939.59
Polar Surface Area: 33 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 34.5±7.0 dyne/cm
Molar Volume: 198.3±7.0 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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  308.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  44.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.13E-005  (Modified Grain method)
    Subcooled liquid VP: 7.64E-005 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):  26.38
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.59365 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.40E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.049E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -2.745  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.535
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7620
   Biowin2 (Non-Linear Model)     :   0.8860
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0615  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8321  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4936
   Biowin6 (MITI Non-Linear Model):   0.5014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2741
 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):  0.0102 Pa (7.64E-005 mm Hg)
  Log Koa (Koawin est  ): 6.535
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000295 
       Octanol/air (Koa) model:  8.41E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0105 
       Mackay model           :  0.023 
       Octanol/air (Koa) model:  6.73E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.4049 E-12 cm3/molecule-sec
      Half-Life =     0.798 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.575 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0168 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.914E+004
      Log Koc:  4.282 

 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 = 2.215 (BCF = 164.2)
       log Kow used: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  4.4E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      20.13  hours
    Half-Life from Model Lake :      337.3  hours   (14.06 days)

 Removal In Wastewater Treatment:
    Total removal:              23.09  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.01  percent
    Total to Air:                1.83  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.71            19.1         1000       
   Water     21.9            360          1000       
   Soil      74.6            720          1000       
   Sediment  1.78            3.24e+003    0          
     Persistence Time: 465 hr




                    

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