ChemSpider 2D Image | Di-2-propylheptyl phthalate | C28H46O4

Di-2-propylheptyl phthalate

  • Molecular FormulaC28H46O4
  • Average mass446.662 Da
  • Monoisotopic mass446.339600 Da
  • ChemSpider ID83367

More details:

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

1,2-Benzenedicarboxylic acid, bis(2-propylheptyl) ester [ACD/Index Name]
258-469-4 [EINECS]
53306-54-0 [RN]
Bis(2-propylheptyl) phthalate [ACD/IUPAC Name]
Bis-(2-propylheptyl) phthalate
Bis(2-propylheptyl)-phthalat [German] [ACD/IUPAC Name]
Di-2-propylheptyl phthalate
Phtalate de bis(2-propylheptyle) [French] [ACD/IUPAC Name]
1,2-Benzenedicarboxylic acid 1,2-bis(2-propylheptyl)ester
1,2-Benzenedicarboxylic acid, 1,2-bis(2-propylheptyl) ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 17071 [DBID]
NSC17071 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 425.8±13.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.1±3.0 kJ/mol
    Flash Point: 227.6±9.3 °C
    Index of Refraction: 1.487
    Molar Refractivity: 133.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 20
    #Rule of 5 Violations: 1
    ACD/LogP: 10.83
    ACD/LogD (pH 5.5): 9.84
    ACD/BCF (pH 5.5): 1000000.00
    ACD/KOC (pH 5.5): 5384943.50
    ACD/LogD (pH 7.4): 9.84
    ACD/BCF (pH 7.4): 1000000.00
    ACD/KOC (pH 7.4): 5384943.50
    Polar Surface Area: 53 Å2
    Polarizability: 52.8±0.5 10-24cm3
    Surface Tension: 35.2±3.0 dyne/cm
    Molar Volume: 463.1±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) =  10.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  463.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.69E-008  (Modified Grain method)
    Subcooled liquid VP: 2.29E-007 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.239e-006
       log Kow used: 10.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.039e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.67E-005  atm-m3/mole
   Group Method:   4.06E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.686E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.36  (KowWin est)
  Log Kaw used:  -2.824  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.184
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1001
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0892  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1994  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6957
   Biowin6 (MITI Non-Linear Model):   0.7098
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1235
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.05E-005 Pa (2.29E-007 mm Hg)
  Log Koa (Koawin est  ): 13.184
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0983 
       Octanol/air (Koa) model:  3.75 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.78 
       Mackay model           :  0.887 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.6076 E-12 cm3/molecule-sec
      Half-Life =     0.387 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.649 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.834 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.914E+006
      Log Koc:  6.282 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.117E-002  L/mol-sec
  Kb Half-Life at pH 8:     194.873  days   
  Kb Half-Life at pH 7:       5.335  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 10.36 (estimated)

 Volatilization from Water:
    Henry LC:  4.06E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      32.63  hours   (1.36 days)
    Half-Life from Model Lake :      533.2  hours   (22.22 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.231           9.3          1000       
   Water     3.57            360          1000       
   Soil      31.2            720          1000       
   Sediment  65              3.24e+003    0          
     Persistence Time: 1.33e+003 hr

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