ChemSpider 2D Image | (S)-3-methyl-5-propyl-2-cyclohexen-1-one | C10H16O

(S)-3-methyl-5-propyl-2-cyclohexen-1-one

  • Molecular FormulaC10H16O
  • Average mass152.233 Da
  • Monoisotopic mass152.120117 Da
  • ChemSpider ID553168

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(5S)-3-Methyl-5-propyl-2-cyclohexen-1-on [German] [ACD/IUPAC Name]
(5S)-3-Methyl-5-propyl-2-cyclohexen-1-one [ACD/IUPAC Name]
(5S)-3-Méthyl-5-propyl-2-cyclohexén-1-one [French] [ACD/IUPAC Name]
(S)-3-methyl-5-propyl-2-cyclohexen-1-one
1089183-36-7 [RN]
2-Cyclohexen-1-one, 3-methyl-5-propyl-, (5S)- [ACD/Index Name]
(5R)-3-methyl-5-propyl-1-cyclohex-2-enone
(5R)-3-methyl-5-propyl-cyclohex-2-en-1-one
(5R)-3-Methyl-5-propylcyclohex-2-en-1-one
(5S)-3-methyl-5-propyl-1-cyclohex-2-enone
More...

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

E188X3456A [DBID]
AI3-00206 [DBID]
AI3-28202 [DBID]
AIDS032464 [DBID]
AIDS-032464 [DBID]
BRN 1722456 [DBID]
C01500 [DBID]
c1043 [DBID]
CCRIS 7243 [DBID]
CHEBI:17447 [DBID]
More...

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

Density: 0.9±0.1 g/cm3
Boiling Point: 231.3±10.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.8±3.0 kJ/mol
Flash Point: 94.6±9.8 °C
Index of Refraction: 1.460
Molar Refractivity: 46.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.60
ACD/LogD (pH 5.5): 2.69
ACD/BCF (pH 5.5): 65.55
ACD/KOC (pH 5.5): 694.91
ACD/LogD (pH 7.4): 2.69
ACD/BCF (pH 7.4): 65.55
ACD/KOC (pH 7.4): 694.91
Polar Surface Area: 17 Å2
Polarizability: 18.3±0.5 10-24cm3
Surface Tension: 28.2±3.0 dyne/cm
Molar Volume: 168.3±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) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  230.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.116  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  152.4
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  80.558 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 :   8.79E-005  atm-m3/mole
   Group Method:   1.31E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.525E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -2.444  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.594
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6819
   Biowin2 (Non-Linear Model)     :   0.5972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8403  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6059  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5347
   Biowin6 (MITI Non-Linear Model):   0.5583
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0629
 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):  14.7 Pa (0.11 mm Hg)
  Log Koa (Koawin est  ): 5.594
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05E-007 
       Octanol/air (Koa) model:  9.64E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.39E-006 
       Mackay model           :  1.64E-005 
       Octanol/air (Koa) model:  7.71E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.5322 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.358 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 1.19E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  141.6
      Log Koc:  2.151 

 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 = 1.723 (BCF = 52.83)
       log Kow used: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       56.4  hours   (2.35 days)
    Half-Life from Model Lake :      718.8  hours   (29.95 days)

 Removal In Wastewater Treatment:
    Total removal:               7.84  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.02  percent
    Total to Air:                0.69  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.171           1.57         1000       
   Water     24.6            360          1000       
   Soil      74.7            720          1000       
   Sediment  0.546           3.24e+003    0          
     Persistence Time: 452 hr

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