ChemSpider 2D Image | Decyl pentyl phthalate | C23H36O4

Decyl pentyl phthalate

  • Molecular FormulaC23H36O4
  • Average mass376.530 Da
  • Monoisotopic mass376.261353 Da
  • ChemSpider ID4929363

More details:

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

1,2-Benzenedicarboxylic acid, decyl pentyl ester [ACD/Index Name]
7493-81-4 [RN]
Decyl pentyl phthalate [ACD/IUPAC Name]
Decyl-pentyl-phthalat [German] [ACD/IUPAC Name]
PENTYL DECYL PHTHALATE
Phtalate de décyle et de pentyle [French] [ACD/IUPAC Name]
Phthalic acid, decyl 2-pentyl ester
Phthalic acid, decyl pentyl ester
benzene-1,2-dicarboxylic acid O1-decyl O2-pentyl ester
benzene-1,2-dicarboxylic acid O2-amyl O1-decyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

JO77D5424D [DBID]
UNII:JO77D5424D [DBID]
UNII-JO77D5424D [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: 406.7±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.8±3.0 kJ/mol
Flash Point: 216.8±9.3 °C
Index of Refraction: 1.491
Molar Refractivity: 110.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 8.55
ACD/LogD (pH 5.5): 8.17
ACD/BCF (pH 5.5): 953646.19
ACD/KOC (pH 5.5): 663153.06
ACD/LogD (pH 7.4): 8.17
ACD/BCF (pH 7.4): 953646.19
ACD/KOC (pH 7.4): 663153.06
Polar Surface Area: 53 Å2
Polarizability: 43.6±0.5 10-24cm3
Surface Tension: 36.6±3.0 dyne/cm
Molar Volume: 379.8±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) =  8.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  419.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.45E-007  (Modified Grain method)
    Subcooled liquid VP: 2.81E-006 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):  0.0005726
       log Kow used: 8.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0015102 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.90E-006  atm-m3/mole
   Group Method:   4.99E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.311E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.05  (KowWin est)
  Log Kaw used:  -3.439  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.489
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1335
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2442  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3005  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9555
   Biowin6 (MITI Non-Linear Model):   0.9340
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3413
 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):  0.000375 Pa (2.81E-006 mm Hg)
  Log Koa (Koawin est  ): 11.489
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00801 
       Octanol/air (Koa) model:  0.0757 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.224 
       Mackay model           :  0.39 
       Octanol/air (Koa) model:  0.858 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.1683 E-12 cm3/molecule-sec
      Half-Life =     0.558 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.696 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.307 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.06E+005
      Log Koc:  5.025 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.631E-002  L/mol-sec
  Kb Half-Life at pH 8:     173.212  days   
  Kb Half-Life at pH 7:       4.742  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.875 (BCF = 74.93)
       log Kow used: 8.05 (estimated)

 Volatilization from Water:
    Henry LC:  4.99E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      229.7  hours   (9.569 days)
    Half-Life from Model Lake :       2668  hours   (111.2 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       0.373           13.4         1000       
   Water     3.69            360          1000       
   Soil      29.5            720          1000       
   Sediment  66.4            3.24e+003    0          
     Persistence Time: 1.29e+003 hr

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