ChemSpider 2D Image | 5-Isopropyl-2-methylene-3-cyclohexen-1-ol | C10H16O

5-Isopropyl-2-methylene-3-cyclohexen-1-ol

  • Molecular FormulaC10H16O
  • Average mass152.233 Da
  • Monoisotopic mass152.120117 Da
  • ChemSpider ID4477670

More details:

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

2-methylidene-5-(propan-2-yl)cyclohex-3-en-1-ol
3-Cyclohexen-1-ol, 2-methylene-5-(1-methylethyl)- [ACD/Index Name]
5-Isopropyl-2-methylen-3-cyclohexen-1-ol [German] [ACD/IUPAC Name]
5-Isopropyl-2-methylene-3-cyclohexen-1-ol [ACD/IUPAC Name]
5-Isopropyl-2-méthylène-3-cyclohexén-1-ol [French] [ACD/IUPAC Name]
(2S,4R)-p-Mentha-1(7),5-dien-2-ol
1(7),2-p-Menthadien-6-ol
29332-98-7 [RN]
30681-15-3 [RN]
3-CYCLOHEXEN-1-OL,2-METHYLENE-5-(ISOPROPYL)-,(1S-TRANS)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 0.9±0.1 g/cm3
Boiling Point: 126.7±8.0 °C at 760 mmHg
Vapour Pressure: 5.3±0.5 mmHg at 25°C
Enthalpy of Vaporization: 42.5±6.0 kJ/mol
Flash Point: 42.0±10.9 °C
Index of Refraction: 1.491
Molar Refractivity: 47.2±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.57
ACD/LogD (pH 5.5): 2.32
ACD/BCF (pH 5.5): 33.95
ACD/KOC (pH 5.5): 433.88
ACD/LogD (pH 7.4): 2.32
ACD/BCF (pH 7.4): 33.95
ACD/KOC (pH 7.4): 433.88
Polar Surface Area: 20 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 31.0±5.0 dyne/cm
Molar Volume: 163.1±5.0 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) =  3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  222.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  4.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0189  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  480.9
       log Kow used: 3.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  796.81 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.58E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.873E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.16  (KowWin est)
  Log Kaw used:  -3.407  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.567
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8338
   Biowin2 (Non-Linear Model)     :   0.8770
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0227  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7575  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4399
   Biowin6 (MITI Non-Linear Model):   0.3027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3086
 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):  2.32 Pa (0.0174 mm Hg)
  Log Koa (Koawin est  ): 6.567
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E-006 
       Octanol/air (Koa) model:  9.06E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.67E-005 
       Mackay model           :  0.000103 
       Octanol/air (Koa) model:  7.25E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 157.5605 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.815 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    18.000000 E-17 cm3/molecule-sec
      Half-Life =     0.064 Days (at 7E11 mol/cm3)
      Half-Life =      1.528 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 7.51E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  66.19
      Log Koc:  1.821 

 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 = 1.733 (BCF = 54.05)
       log Kow used: 3.16 (estimated)

 Volatilization from Water:
    Henry LC:  9.58E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      76.67  hours   (3.194 days)
    Half-Life from Model Lake :      939.8  hours   (39.16 days)

 Removal In Wastewater Treatment:
    Total removal:               7.79  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.15  percent
    Total to Air:                0.50  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0858          0.788        1000       
   Water     24.8            360          1000       
   Soil      74.6            720          1000       
   Sediment  0.56            3.24e+003    0          
     Persistence Time: 453 hr

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