ChemSpider 2D Image | (1S)-(-)-cis-Pinane | C10H18

(1S)-(-)-cis-Pinane

  • Molecular FormulaC10H18
  • Average mass138.250 Da
  • Monoisotopic mass138.140854 Da
  • ChemSpider ID9145060
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(1S)-(-)-cis-Pinane
(1S,2R,5S)-2,6,6-Trimethylbicyclo[3.1.1]heptan [German] [ACD/IUPAC Name]
(1S,2R,5S)-2,6,6-Trimethylbicyclo[3.1.1]heptane [ACD/IUPAC Name]
(1S,2R,5S)-2,6,6-Triméthylbicyclo[3.1.1]heptane [French] [ACD/IUPAC Name]
225-282-4 [EINECS]
229-978-9 [EINECS]
4755-33-3 [RN]
6876-13-7 [RN]
Bicyclo[3.1.1]heptane, 2,6,6-trimethyl-, (1S,2R,5S)- [ACD/Index Name]
(-)-cis-Pinane
More...

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

N7C9IBU49F [DBID]
TV65U59B7P [DBID]
UNII:TV65U59B7P [DBID]
UNII:N7C9IBU49F [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 157.0±7.0 °C at 760 mmHg
Vapour Pressure: 3.6±0.1 mmHg at 25°C
Enthalpy of Vaporization: 37.8±0.8 kJ/mol
Flash Point: 36.0±11.7 °C
Index of Refraction: 1.455
Molar Refractivity: 44.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.76
ACD/LogD (pH 5.5): 4.17
ACD/BCF (pH 5.5): 870.15
ACD/KOC (pH 5.5): 4423.45
ACD/LogD (pH 7.4): 4.17
ACD/BCF (pH 7.4): 870.15
ACD/KOC (pH 7.4): 4423.45
Polar Surface Area: 0 Å2
Polarizability: 17.6±0.5 10-24cm3
Surface Tension: 26.5±3.0 dyne/cm
Molar Volume: 163.6±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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  149.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -24.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -53 deg C
    BP  (exp database):  169 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.731
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.58799 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.49E-001  atm-m3/mole
   Group Method:   1.86E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.421E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  1.154  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.196
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4978
   Biowin2 (Non-Linear Model)     :   0.3368
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6815  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4948  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4662
   Biowin6 (MITI Non-Linear Model):   0.3347
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0214
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.8033
     BioHC Half-Life (days)     :  63.5732

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  267 Pa (2 mm Hg)
  Log Koa (Koawin est  ): 3.196
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.12E-008 
       Octanol/air (Koa) model:  3.85E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.06E-007 
       Mackay model           :  9E-007 
       Octanol/air (Koa) model:  3.08E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.6803 E-12 cm3/molecule-sec
      Half-Life =     1.232 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.787 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.53E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1204
      Log Koc:  3.081 

 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 = 2.653 (BCF = 449.3)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  0.349 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.202  hours
    Half-Life from Model Lake :      111.7  hours   (4.654 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.43  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:    28.46  percent
    Total to Air:               70.87  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       9.73            19.2         1000       
   Water     41.6            900          1000       
   Soil      26.5            1.8e+003     1000       
   Sediment  22.2            8.1e+003     0          
     Persistence Time: 187 hr




                    

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