ChemSpider 2D Image | trans-beta-Ocimene | C10H16

trans-β-Ocimene

  • Molecular FormulaC10H16
  • Average mass136.234 Da
  • Monoisotopic mass136.125198 Da
  • ChemSpider ID4444881

  • Double-bond stereo - Double-bond stereo

More details:

Featured data source
The Merck Index Online

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

trans-β-Ocimene
(3E)-?-ocimene
(3E)-3,7-Dimethyl-1,3,6-octatrien [German] [ACD/IUPAC Name]
(3E)-3,7-Dimethyl-1,3,6-octatriene [ACD/IUPAC Name]
(3E)-3,7-Diméthyl-1,3,6-octatriène [French] [ACD/IUPAC Name]
(3E)-3,7-Dimethylocta-1,3,6-triene
(E)-β-Ocimene
(E)-Ocimene
(E)-β-ocimene
1,3,6-Octatriene, 3,7-dimethyl-, (3E)- [ACD/Index Name]
More...

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

38BQ4UYY06 [DBID]
CHEBI:64280 [DBID]
13877-91-3; 3779-61-1 [DBID]
13877-91-33779-61-1 [DBID]
74730_FLUKA [DBID]
C09873 [DBID]
FEMA No. 3539 [DBID]
UNII:38BQ4UYY06 [DBID]
UNII-38BQ4UYY06 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 175.2±10.0 °C at 760 mmHg
Vapour Pressure: 1.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 39.5±0.8 kJ/mol
Flash Point: 46.9±13.8 °C
Index of Refraction: 1.458
Molar Refractivity: 47.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.70
ACD/LogD (pH 5.5): 4.26
ACD/BCF (pH 5.5): 1016.41
ACD/KOC (pH 5.5): 4943.80
ACD/LogD (pH 7.4): 4.26
ACD/BCF (pH 7.4): 1016.41
ACD/KOC (pH 7.4): 4943.80
Polar Surface Area: 0 Å2
Polarizability: 19.0±0.5 10-24cm3
Surface Tension: 23.3±3.0 dyne/cm
Molar Volume: 175.5±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) =  4.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  164.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -64.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.68  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  73 @ 21 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.012
       log Kow used: 4.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.089 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.17E-001  atm-m3/mole
   Group Method:   6.58E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.388E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.80  (KowWin est)
  Log Kaw used:  1.402  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.398
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6827
   Biowin2 (Non-Linear Model)     :   0.7454
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8981  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6512  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3884
   Biowin6 (MITI Non-Linear Model):   0.3150
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2557
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.2323
     BioHC Half-Life (days)     :   1.7074

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  327 Pa (2.45 mm Hg)
  Log Koa (Koawin est  ): 3.398
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.18E-009 
       Octanol/air (Koa) model:  6.14E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.32E-007 
       Mackay model           :  7.35E-007 
       Octanol/air (Koa) model:  4.91E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 230.2420 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.557 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    61.000000 E-17 cm3/molecule-sec
      Half-Life =     0.019 Days (at 7E11 mol/cm3)
      Half-Life =     27.053 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 5.33E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1269
      Log Koc:  3.103 

 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 = 2.995 (BCF = 988)
       log Kow used: 4.80 (estimated)

 Volatilization from Water:
    Henry LC:  0.0658 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.201  hours
    Half-Life from Model Lake :        111  hours   (4.624 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              97.49  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    45.09  percent
    Total to Air:               52.23  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0294          0.121        1000       
   Water     17.6            360          1000       
   Soil      69.3            720          1000       
   Sediment  13              3.24e+003    0          
     Persistence Time: 345 hr

Click to predict properties on the Chemicalize site


Advertisement