ChemSpider 2D Image | NEOPHYTADIENE | C20H38

NEOPHYTADIENE

  • Molecular FormulaC20H38
  • Average mass278.516 Da
  • Monoisotopic mass278.297363 Da
  • ChemSpider ID10014

More details:






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

1,3-Butadiene, 2-(4,8,12-trimethyltridecyl)-
1-Hexadecene, 7,11,15-trimethyl-3-methylene- [ACD/Index Name]
2-(4,8,12-Trimethyltridecyl)buta-1,3-diene
7,11,15-Trimethyl-3-methylen-1-hexadecen [German] [ACD/IUPAC Name]
7,11,15-Trimethyl-3-methylene-1-hexadecene [ACD/IUPAC Name]
7,11,15-Triméthyl-3-méthylène-1-hexadécène [French] [ACD/IUPAC Name]
NEOPHYTADIENE
3-METHYLENE-7,11,15-TRIMETHYL-1-HEXADECENE
7,11,15-trimethyl-3-methylidenehexadec-1-ene
7,11,15-Trimethyl-3-methylidene-hexadec-1-ene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

HSDB 4321 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 344.5±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 56.5±0.8 kJ/mol
Flash Point: 160.2±13.6 °C
Index of Refraction: 1.449
Molar Refractivity: 93.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 9.83
ACD/LogD (pH 5.5): 8.35
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 831574.00
ACD/LogD (pH 7.4): 8.35
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 831574.00
Polar Surface Area: 0 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 26.6±3.0 dyne/cm
Molar Volume: 349.8±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) =  9.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  304.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  21.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00292  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.344e-005
       log Kow used: 9.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00020105 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.56E+000  atm-m3/mole
   Group Method:   2.28E+001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.565E+001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.73  (KowWin est)
  Log Kaw used:  2.544  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.186
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6149
   Biowin2 (Non-Linear Model)     :   0.2796
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5837  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4459  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2088
   Biowin6 (MITI Non-Linear Model):   0.1508
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1135
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.5396
     BioHC Half-Life (days)     :  34.6426

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.389 Pa (0.00292 mm Hg)
  Log Koa (Koawin est  ): 7.186
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.71E-006 
       Octanol/air (Koa) model:  3.77E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000278 
       Mackay model           :  0.000616 
       Octanol/air (Koa) model:  0.000301 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 126.3786 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.016 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.400000 E-17 cm3/molecule-sec
      Half-Life =     0.819 Days (at 7E11 mol/cm3)
      Half-Life =     19.646 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000447 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.457E+005
      Log Koc:  5.649 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 9.73 (estimated)

 Volatilization from Water:
    Henry LC:  22.8 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.703  hours
    Half-Life from Model Lake :      158.5  hours   (6.605 days)

 Removal In Wastewater Treatment:
    Total removal:              94.47  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    90.82  percent
    Total to Air:                2.92  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.028           1.84         1000       
   Water     1.91            900          1000       
   Soil      27.9            1.8e+003     1000       
   Sediment  70.2            8.1e+003     0          
     Persistence Time: 3.09e+003 hr




                    

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