ChemSpider 2D Image | 1719870 | C10H20

1719870

  • Molecular FormulaC10H20
  • Average mass140.266 Da
  • Monoisotopic mass140.156494 Da
  • ChemSpider ID19830

More details:






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

1719870
1-Octene, 3,7-dimethyl- [ACD/Index Name]
2,6-Dimethyl-7-octene
225-635-2 [EINECS]
3,7-Dimethyl-1-octen [German] [ACD/IUPAC Name]
3,7-Dimethyl-1-octene [ACD/IUPAC Name]
3,7-Diméthyl-1-octène [French] [ACD/IUPAC Name]
3,7-dimethyloct-1-ene
4984-01-4 [RN]
MFCD00042868
More...

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

40980_FLUKA [DBID]
NSC157589 [DBID]

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

Density: 0.7±0.1 g/cm3
Boiling Point: 156.2±7.0 °C at 760 mmHg
Vapour Pressure: 3.8±0.1 mmHg at 25°C
Enthalpy of Vaporization: 37.7±0.8 kJ/mol
Flash Point: 43.8±10.3 °C
Index of Refraction: 1.421
Molar Refractivity: 48.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.19
ACD/LogD (pH 5.5): 4.84
ACD/BCF (pH 5.5): 2823.29
ACD/KOC (pH 5.5): 10271.78
ACD/LogD (pH 7.4): 4.84
ACD/BCF (pH 7.4): 2823.29
ACD/KOC (pH 7.4): 10271.78
Polar Surface Area: 0 Å2
Polarizability: 19.0±0.5 10-24cm3
Surface Tension: 22.8±3.0 dyne/cm
Molar Volume: 189.4±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) =  4.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  136.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -68.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.3  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  154 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.384
       log Kow used: 4.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1705 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E+000  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.734E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.97  (KowWin est)
  Log Kaw used:  1.657  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.313
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6808
   Biowin2 (Non-Linear Model)     :   0.7344
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8892  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6454  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3615
   Biowin6 (MITI Non-Linear Model):   0.4278
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1231
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.9604
     BioHC Half-Life (days)     :   9.1280

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  525 Pa (3.94 mm Hg)
  Log Koa (Koawin est  ): 3.313
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.71E-009 
       Octanol/air (Koa) model:  5.05E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.06E-007 
       Mackay model           :  4.57E-007 
       Octanol/air (Koa) model:  4.04E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.8134 E-12 cm3/molecule-sec
      Half-Life =     0.299 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.584 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): 3.32E-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 = 3.126 (BCF = 1337)
       log Kow used: 4.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.11 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.209  hours
    Half-Life from Model Lake :      112.5  hours   (4.687 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.84  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:    47.37  percent
    Total to Air:               52.32  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.94            5.46         1000       
   Water     32.2            360          1000       
   Soil      30.4            720          1000       
   Sediment  34.5            3.24e+003    0          
     Persistence Time: 187 hr




                    

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