ChemSpider 2D Image | 4,4-Dipropylheptane | C13H28

4,4-Dipropylheptane

  • Molecular FormulaC13H28
  • Average mass184.361 Da
  • Monoisotopic mass184.219101 Da
  • ChemSpider ID453055

More details:






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

17312-72-0 [RN]
4,4-Dipropylheptan [German] [ACD/IUPAC Name]
4,4-Dipropylheptane [ACD/IUPAC Name]
4,4-Dipropylheptane [French] [ACD/IUPAC Name]
Heptane, 4,4-dipropyl- [ACD/Index Name]
"4,4-DIPROPYLHEPTANE"
4,4-dipropyl heptane

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

Density: 0.8±0.1 g/cm3
Boiling Point: 217.9±7.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 43.6±0.8 kJ/mol
Flash Point: 82.1±11.7 °C
Index of Refraction: 1.425
Molar Refractivity: 62.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 7.30
ACD/LogD (pH 5.5): 6.55
ACD/BCF (pH 5.5): 55731.71
ACD/KOC (pH 5.5): 86864.40
ACD/LogD (pH 7.4): 6.55
ACD/BCF (pH 7.4): 55731.71
ACD/KOC (pH 7.4): 86864.40
Polar Surface Area: 0 Å2
Polarizability: 24.7±0.5 10-24cm3
Surface Tension: 25.1±3.0 dyne/cm
Molar Volume: 243.2±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) =  6.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  205.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -14.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.394  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.03417
       log Kow used: 6.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0071618 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E+001  atm-m3/mole
   Group Method:   2.28E+001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.797E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.61  (KowWin est)
  Log Kaw used:  2.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.905
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4758
   Biowin2 (Non-Linear Model)     :   0.2087
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5796  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4283  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6282
   Biowin6 (MITI Non-Linear Model):   0.7532
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3915
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.3080
     BioHC Half-Life (days)     :  20.3217

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  48.4 Pa (0.363 mm Hg)
  Log Koa (Koawin est  ): 3.905
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.2E-008 
       Octanol/air (Koa) model:  1.97E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.24E-006 
       Mackay model           :  4.96E-006 
       Octanol/air (Koa) model:  1.58E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.9166 E-12 cm3/molecule-sec
      Half-Life =     0.980 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.757 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.6E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8766
      Log Koc:  3.943 

 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 = 2.893 (BCF = 782.1)
       log Kow used: 6.61 (estimated)

 Volatilization from Water:
    Henry LC:  12.4 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.386  hours
    Half-Life from Model Lake :        129  hours   (5.374 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.89  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    60.11  percent
    Total to Air:               39.59  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.808           23.5         1000       
   Water     3.19            900          1000       
   Soil      10.3            1.8e+003     1000       
   Sediment  85.7            8.1e+003     0          
     Persistence Time: 1.98e+003 hr




                    

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