ChemSpider 2D Image | [(1R,3R)-2,2-Dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropyl]methanol | C10H18O

[(1R,3R)-2,2-Dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropyl]methanol

  • Molecular FormulaC10H18O
  • Average mass154.249 Da
  • Monoisotopic mass154.135757 Da
  • ChemSpider ID2006642

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

[(1R,3R)-2,2-Dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropyl]methanol [German] [ACD/IUPAC Name]
[(1R,3R)-2,2-Dimethyl-3-(2-methyl-1-propen-1-yl)cyclopropyl]methanol [ACD/IUPAC Name]
[(1R,3R)-2,2-Diméthyl-3-(2-méthyl-1-propén-1-yl)cyclopropyl]méthanol [French] [ACD/IUPAC Name]
Cyclopropanemethanol, 2,2-dimethyl-3-(2-methyl-1-propen-1-yl)-, (1R,3R)- [ACD/Index Name]
(R,R)-Chrysanthemol
18383-58-9 [RN]
trans-Chrysanthemyl alcohol

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

ZINC01656184 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 264.4±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 58.3±6.0 kJ/mol
Flash Point: 85.0±0.0 °C
Index of Refraction: 1.523
Molar Refractivity: 49.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.87
ACD/LogD (pH 5.5): 3.28
ACD/BCF (pH 5.5): 181.43
ACD/KOC (pH 5.5): 1440.09
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 181.43
ACD/KOC (pH 7.4): 1440.09
Polar Surface Area: 20 Å2
Polarizability: 19.7±0.5 10-24cm3
Surface Tension: 34.3±3.0 dyne/cm
Molar Volume: 162.4±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  221.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  10.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0192  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  387.9
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  712.84 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.005E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -3.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.450
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6489
   Biowin2 (Non-Linear Model)     :   0.5530
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8061  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6012  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5641
   Biowin6 (MITI Non-Linear Model):   0.4384
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3477
 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):  2.36 Pa (0.0177 mm Hg)
  Log Koa (Koawin est  ): 6.450
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.27E-006 
       Octanol/air (Koa) model:  6.92E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.59E-005 
       Mackay model           :  0.000102 
       Octanol/air (Koa) model:  5.53E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.7983 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.398 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 7.38E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  57.72
      Log Koc:  1.761 

 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 = 1.809 (BCF = 64.4)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      47.29  hours   (1.97 days)
    Half-Life from Model Lake :        620  hours   (25.83 days)

 Removal In Wastewater Treatment:
    Total removal:               9.39  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.43  percent
    Total to Air:                0.81  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.058           0.521        1000       
   Water     24.3            360          1000       
   Soil      75              720          1000       
   Sediment  0.667           3.24e+003    0          
     Persistence Time: 452 hr

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