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ChemSpider 2D Image | Butyl 8-methylnonyl phthalate | C22H34O4

Butyl 8-methylnonyl phthalate

  • Molecular FormulaC22H34O4
  • Average mass362.503 Da
  • Monoisotopic mass362.245697 Da
  • ChemSpider ID35845

More details:

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

1,2-Benzenedicarboxylic acid, butyl 8-methylnonyl ester [ACD/Index Name]
255-761-3 [EINECS]
42343-36-2 [RN]
Butyl 8-methylnonyl phthalate [ACD/IUPAC Name]
Butyl-8-methylnonyl-phthalat [German] [ACD/IUPAC Name]
Phtalate de butyle et de 8-méthylnonyle [French] [ACD/IUPAC Name]
Phthalic acid, butyl 8-methylnonyl ester
1,2-Benzenedicarboxylicacid, 1-butyl 2-(8-methylnonyl) ester
1-Butyl 2-(8-methylnonyl) phthalate
1-O-butyl 2-O-(8-methylnonyl) benzene-1,2-dicarboxylate
More...

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

NSC17080 [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: 379.9±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.8±3.0 kJ/mol
Flash Point: 201.7±8.5 °C
Index of Refraction: 1.491
Molar Refractivity: 105.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 7.83
ACD/LogD (pH 5.5): 6.95
ACD/BCF (pH 5.5): 113074.02
ACD/KOC (pH 5.5): 144136.95
ACD/LogD (pH 7.4): 6.95
ACD/BCF (pH 7.4): 113074.02
ACD/KOC (pH 7.4): 144136.95
Polar Surface Area: 53 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 36.2±3.0 dyne/cm
Molar Volume: 363.7±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) =  7.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.12E-006  (Modified Grain method)
    Subcooled liquid VP: 7.98E-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):  0.002117
       log Kow used: 7.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.008391 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.70E-006  atm-m3/mole
   Group Method:   4.25E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.283E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.48  (KowWin est)
  Log Kaw used:  -3.562  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.042
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0318
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9768  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0517  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7987
   Biowin6 (MITI Non-Linear Model):   0.8438
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3357
 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):  0.00106 Pa (7.98E-006 mm Hg)
  Log Koa (Koawin est  ): 11.042
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00282 
       Octanol/air (Koa) model:  0.027 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0924 
       Mackay model           :  0.184 
       Octanol/air (Koa) model:  0.684 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.7469 E-12 cm3/molecule-sec
      Half-Life =     0.603 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.232 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.138 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.817E+004
      Log Koc:  4.683 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.408E-002  L/mol-sec
  Kb Half-Life at pH 8:     125.185  days   
  Kb Half-Life at pH 7:       3.427  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.648 (BCF = 444.8)
       log Kow used: 7.48 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      264.2  hours   (11.01 days)
    Half-Life from Model Lake :       3042  hours   (126.8 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  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       0.429           14.5         1000       
   Water     3.85            360          1000       
   Soil      29              720          1000       
   Sediment  66.8            3.24e+003    0          
     Persistence Time: 1.26e+003 hr

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