ChemSpider 2D Image | cis-p-menthan-7-ol | C10H20O

cis-p-menthan-7-ol

  • Molecular FormulaC10H20O
  • Average mass156.265 Da
  • Monoisotopic mass156.151413 Da
  • ChemSpider ID10260713
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(cis-4-Isopropylcyclohexyl)methanol [ACD/IUPAC Name]
(cis-4-Isopropylcyclohexyl)methanol [German] [ACD/IUPAC Name]
(cis-4-Isopropylcyclohexyl)méthanol [French] [ACD/IUPAC Name]
13828-37-0 [RN]
237-539-8 [EINECS]
cis-4-(1-Methylethyl)cyclohexanemethanol
cis-p-menthan-7-ol
Cyclohexanemethanol, 4-(1-methylethyl)-, cis- [ACD/Index Name]
L6TJ AY1&1 D1Q &&cis Form [WLN]
p-Menthan-7-ol, cis-
More...

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

HOT98SG01O [DBID]
UNII:HOT98SG01O [DBID]
UNII-HOT98SG01O [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 223.7±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 53.5±6.0 kJ/mol
Flash Point: 97.2±8.6 °C
Index of Refraction: 1.452
Molar Refractivity: 47.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.24
ACD/LogD (pH 5.5): 3.14
ACD/BCF (pH 5.5): 144.25
ACD/KOC (pH 5.5): 1222.07
ACD/LogD (pH 7.4): 3.14
ACD/BCF (pH 7.4): 144.25
ACD/KOC (pH 7.4): 1222.07
Polar Surface Area: 20 Å2
Polarizability: 18.9±0.5 10-24cm3
Surface Tension: 29.2±3.0 dyne/cm
Molar Volume: 177.1±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  230.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -0.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0113  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  258.2
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  903.37 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-005  atm-m3/mole
   Group Method:   1.54E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.999E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -3.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.657
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8319
   Biowin2 (Non-Linear Model)     :   0.8707
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0138  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7517  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5117
   Biowin6 (MITI Non-Linear Model):   0.5186
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2687
 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):  1.4 Pa (0.0105 mm Hg)
  Log Koa (Koawin est  ): 6.657
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14E-006 
       Octanol/air (Koa) model:  1.11E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.74E-005 
       Mackay model           :  0.000171 
       Octanol/air (Koa) model:  8.91E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.7540 E-12 cm3/molecule-sec
      Half-Life =     0.541 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.498 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000124 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  77.35
      Log Koc:  1.888 

 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 = 1.960 (BCF = 91.23)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       48.8  hours   (2.033 days)
    Half-Life from Model Lake :      637.2  hours   (26.55 days)

 Removal In Wastewater Treatment:
    Total removal:              12.65  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.72  percent
    Total to Air:                0.76  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.19            13           1000       
   Water     23.8            360          1000       
   Soil      74.1            720          1000       
   Sediment  0.954           3.24e+003    0          
     Persistence Time: 463 hr




                    

Click to predict properties on the Chemicalize site






Advertisement