ChemSpider 2D Image | Dinonyl phthalate | C26H42O4

Dinonyl phthalate

  • Molecular FormulaC26H42O4
  • Average mass418.609 Da
  • Monoisotopic mass418.308319 Da
  • ChemSpider ID6529

More details:

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

1,2-Benzenedicarboxylic acid, di-C8-10-alkyl esters
1,2-Benzenedicarboxylic acid, dinonyl ester [ACD/Index Name]
1,2-dinonyl benzene-1,2-dicarboxylate
271-087-2 [EINECS]
68515-45-7 [RN]
dinonyl benzene-1,2-dicarboxylatato
dinonyl benzene-1,2-dicarboxylate
Dinonyl phthalate [ACD/IUPAC Name]
Dinonyl-phthalat [German] [ACD/IUPAC Name]
Phtalate de dinonyle [French] [ACD/IUPAC Name]
More...

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

90UCU78V8R [DBID]
BRN 1916263 [DBID]
HSDB 365 [DBID]
UNII:90UCU78V8R [DBID]
UNII-90UCU78V8R [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 435.5±13.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.2±3.0 kJ/mol
    Flash Point: 233.1±9.3 °C
    Index of Refraction: 1.489
    Molar Refractivity: 123.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 20
    #Rule of 5 Violations: 1
    ACD/LogP: 10.14
    ACD/LogD (pH 5.5): 10.23
    ACD/BCF (pH 5.5): 1000000.00
    ACD/KOC (pH 5.5): 8790027.00
    ACD/LogD (pH 7.4): 10.23
    ACD/BCF (pH 7.4): 1000000.00
    ACD/KOC (pH 7.4): 8790027.00
    Polar Surface Area: 53 Å2
    Polarizability: 49.1±0.5 10-24cm3
    Surface Tension: 36.3±3.0 dyne/cm
    Molar Volume: 429.3±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) =  9.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.88E-007  (Modified Grain method)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  239 @ 4 mm Hg deg C
    VP  (exp database):  4.88E-06 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.735e-005
       log Kow used: 9.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1114e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-005  atm-m3/mole
   Group Method:   1.41E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.232E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.52  (KowWin est)
  Log Kaw used:  -3.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.590
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1135
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1512  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2398  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9786
   Biowin6 (MITI Non-Linear Model):   0.9384
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4193
 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):  0.000651 Pa (4.88E-006 mm Hg)
  Log Koa (Koawin est  ): 12.590
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00461 
       Octanol/air (Koa) model:  0.955 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.143 
       Mackay model           :  0.269 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.4075 E-12 cm3/molecule-sec
      Half-Life =     0.457 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.483 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.206 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.65E+005
      Log Koc:  5.823 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.854E-002  L/mol-sec
  Kb Half-Life at pH 8:     281.030  days   
  Kb Half-Life at pH 7:       7.694  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 9.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      87.05  hours   (3.627 days)
    Half-Life from Model Lake :       1121  hours   (46.71 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  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       0.323           11           1000       
   Water     3.67            360          1000       
   Soil      29.2            720          1000       
   Sediment  66.8            3.24e+003    0          
     Persistence Time: 1.28e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement