ChemSpider 2D Image | 1-Nonyl-1,3-cyclopentadiene | C14H24

1-Nonyl-1,3-cyclopentadiene

  • Molecular FormulaC14H24
  • Average mass192.340 Da
  • Monoisotopic mass192.187805 Da
  • ChemSpider ID460311

More details:

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

1,3-Cyclopentadiene, 1-nonyl
1,3-Cyclopentadiene, 1-nonyl- [ACD/Index Name]
1-Nonyl-1,3-cyclopentadien [German] [ACD/IUPAC Name]
1-Nonyl-1,3-cyclopentadiene [ACD/IUPAC Name]
1-Nonyl-1,3-cyclopentadiène [French] [ACD/IUPAC Name]
102929-02-2 [RN]
1-NONYLCYCLOPENTA-1,3-DIENE

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

Density: 0.9±0.1 g/cm3
Boiling Point: 265.5±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 48.3±0.8 kJ/mol
Flash Point: 102.8±13.0 °C
Index of Refraction: 1.477
Molar Refractivity: 64.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 6.63
ACD/LogD (pH 5.5): 6.46
ACD/BCF (pH 5.5): 47465.99
ACD/KOC (pH 5.5): 77434.95
ACD/LogD (pH 7.4): 6.46
ACD/BCF (pH 7.4): 47465.99
ACD/KOC (pH 7.4): 77434.95
Polar Surface Area: 0 Å2
Polarizability: 25.4±0.5 10-24cm3
Surface Tension: 30.7±3.0 dyne/cm
Molar Volume: 226.4±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) =  6.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  257.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  20.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.03  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.02482
       log Kow used: 6.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13386 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.61E-001  atm-m3/mole
   Group Method:   2.23E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.059E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.73  (KowWin est)
  Log Kaw used:  1.594  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.136
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7644
   Biowin2 (Non-Linear Model)     :   0.8929
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0724  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8393  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5739
   Biowin6 (MITI Non-Linear Model):   0.6792
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3061
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.9929
     BioHC Half-Life (days)     :   9.8389

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.97 Pa (0.0298 mm Hg)
  Log Koa (Koawin est  ): 5.136
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.55E-007 
       Octanol/air (Koa) model:  3.36E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.73E-005 
       Mackay model           :  6.04E-005 
       Octanol/air (Koa) model:  2.69E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.5410 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.637 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   100.000000 E-17 cm3/molecule-sec
      Half-Life =     0.011 Days (at 7E11 mol/cm3)
      Half-Life =     16.502 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 4.38E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.038E+004
      Log Koc:  4.309 

 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 = 2.983 (BCF = 960.6)
       log Kow used: 6.73 (estimated)

 Volatilization from Water:
    Henry LC:  0.223 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.419  hours
    Half-Life from Model Lake :      131.8  hours   (5.49 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.42  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    78.48  percent
    Total to Air:               17.42  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.011           0.226        1000       
   Water     4.51            360          1000       
   Soil      31.3            720          1000       
   Sediment  64.2            3.24e+003    0          
     Persistence Time: 1.09e+003 hr

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