ChemSpider 2D Image | Q1Q22IWX84 | C10H16O

Q1Q22IWX84

  • Molecular FormulaC10H16O
  • Average mass152.233 Da
  • Monoisotopic mass152.120117 Da
  • ChemSpider ID1013323
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(1S,3R,5S)-6,6-Dimethyl-2-methylenbicyclo[3.1.1]heptan-3-ol [German] [ACD/IUPAC Name]
(1S,3R,5S)-6,6-Dimethyl-2-methylenebicyclo[3.1.1]heptan-3-ol [ACD/IUPAC Name]
(1S,3R,5S)-6,6-Diméthyl-2-méthylènebicyclo[3.1.1]heptan-3-ol [French] [ACD/IUPAC Name]
(1S,3R,5S)-6,6-dimethyl-2-methylidenebicyclo[3.1.1]heptan-3-ol
208-927-4 [EINECS]
547-61-5 [RN]
Bicyclo[3.1.1]heptan-3-ol, 6,6-dimethyl-2-methylene-, (1S,3R,5S)- [ACD/Index Name]
Q1Q22IWX84
trans-(-)-Pinocarveol
(-)-trans-2(10)-Pinen-3-ol
More...

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

ZINC00968034 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 217.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 52.8±6.0 kJ/mol
Flash Point: 90.1±10.9 °C
Index of Refraction: 1.510
Molar Refractivity: 45.3±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 110.42
ACD/KOC (pH 5.5): 1009.31
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 110.42
ACD/KOC (pH 7.4): 1009.31
Polar Surface Area: 20 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 33.5±5.0 dyne/cm
Molar Volume: 151.4±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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  215.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  31.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0229  (Modified Grain method)
    Subcooled liquid VP: 0.0263 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):  958.1
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  527.68 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 :   5.90E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.788E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -3.618  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.428
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6499
   Biowin2 (Non-Linear Model)     :   0.5601
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8106  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6041  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5780
   Biowin6 (MITI Non-Linear Model):   0.4291
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2068
 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):  3.51 Pa (0.0263 mm Hg)
  Log Koa (Koawin est  ): 6.428
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.56E-007 
       Octanol/air (Koa) model:  6.58E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.09E-005 
       Mackay model           :  6.84E-005 
       Octanol/air (Koa) model:  5.26E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.8676 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.010 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 4.97E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  60.21
      Log Koc:  1.780 

 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 = 1.463 (BCF = 29.03)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  5.9E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      123.7  hours   (5.154 days)
    Half-Life from Model Lake :       1453  hours   (60.54 days)

 Removal In Wastewater Treatment:
    Total removal:               4.68  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.24  percent
    Total to Air:                0.32  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.358           3.42         1000       
   Water     25.8            360          1000       
   Soil      73.5            720          1000       
   Sediment  0.305           3.24e+003    0          
     Persistence Time: 449 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form