ChemSpider 2D Image | 4-Chloro-3-methylphenyl nonyl phthalate | C24H29ClO4

4-Chloro-3-methylphenyl nonyl phthalate

  • Molecular FormulaC24H29ClO4
  • Average mass416.938 Da
  • Monoisotopic mass416.175446 Da
  • ChemSpider ID4928896

More details:

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

1,2-Benzenedicarboxylic acid, 4-chloro-3-methylphenyl nonyl ester [ACD/Index Name]
4-Chlor-3-methylphenyl-nonyl-phthalat [German] [ACD/IUPAC Name]
4-Chloro-3-methylphenyl nonyl phthalate [ACD/IUPAC Name]
Phtalate de 4-chloro-3-méthylphényle et de nonyle [French] [ACD/IUPAC Name]
Phthalic acid, 4-chloro-3-methylphenyl nonyl ester

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

Density: 1.1±0.1 g/cm3
Boiling Point: 519.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.3±3.0 kJ/mol
Flash Point: 166.5±27.7 °C
Index of Refraction: 1.540
Molar Refractivity: 116.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 8.34
ACD/LogD (pH 5.5): 8.72
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1314388.88
ACD/LogD (pH 7.4): 8.72
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1314388.88
Polar Surface Area: 53 Å2
Polarizability: 46.2±0.5 10-24cm3
Surface Tension: 41.4±3.0 dyne/cm
Molar Volume: 371.0±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) =  8.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.08E-009  (Modified Grain method)
    Subcooled liquid VP: 2.18E-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):  0.0003533
       log Kow used: 8.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00062107 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.52E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.410E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.00  (KowWin est)
  Log Kaw used:  -4.574  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.574
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8781
   Biowin2 (Non-Linear Model)     :   0.9965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5751  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7393  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6601
   Biowin6 (MITI Non-Linear Model):   0.4417
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4516
 Ready Biodegradability Prediction:   NO

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.91E-005 Pa (2.18E-007 mm Hg)
  Log Koa (Koawin est  ): 12.574
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.103 
       Octanol/air (Koa) model:  0.92 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.788 
       Mackay model           :  0.892 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.7030 E-12 cm3/molecule-sec
      Half-Life =     0.781 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.367 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.84 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.9E+005
      Log Koc:  5.462 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.993E-001  L/mol-sec
  Kb Half-Life at pH 8:      11.472  days   
  Kb Half-Life at pH 7:     114.717  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.939 (BCF = 86.9)
       log Kow used: 8.00 (estimated)

 Volatilization from Water:
    Henry LC:  6.52E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1836  hours   (76.49 days)
    Half-Life from Model Lake :  2.02E+004  hours   (841.5 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.134           18.7         1000       
   Water     1.79            900          1000       
   Soil      33.1            1.8e+003     1000       
   Sediment  65              8.1e+003     0          
     Persistence Time: 3.44e+003 hr

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