ChemSpider 2D Image | Bis(3-methoxybutyl) phthalate | C18H26O6

Bis(3-methoxybutyl) phthalate

  • Molecular FormulaC18H26O6
  • Average mass338.395 Da
  • Monoisotopic mass338.172943 Da
  • ChemSpider ID201433

More details:

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

1,2-Benzenedicarboxylic acid, bis(3-methoxybutyl) ester [ACD/Index Name]
Bis(3-methoxybutyl) phthalate [ACD/IUPAC Name]
Bis(3-methoxybutyl)-phthalat [German] [ACD/IUPAC Name]
Phtalate de bis(3-méthoxybutyle) [French] [ACD/IUPAC Name]
1,2-BIS(3-METHOXYBUTYL) PHTHALATE
103427-72-1 [RN]
5470-01-9 [RN]
BIS(3-METHOXYBUTYL) BENZENE-1,2-DICARBOXYLATE

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

NSC26939 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 419.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.3±3.0 kJ/mol
Flash Point: 180.6±26.0 °C
Index of Refraction: 1.493
Molar Refractivity: 90.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 2.79
ACD/LogD (pH 5.5): 3.17
ACD/BCF (pH 5.5): 149.93
ACD/KOC (pH 5.5): 1256.33
ACD/LogD (pH 7.4): 3.17
ACD/BCF (pH 7.4): 149.93
ACD/KOC (pH 7.4): 1256.33
Polar Surface Area: 71 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 37.6±3.0 dyne/cm
Molar Volume: 310.8±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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.97E-005  (Modified Grain method)
    Subcooled liquid VP: 4.07E-005 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):  22.8
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  653.79 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-010  atm-m3/mole
   Group Method:   3.08E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.800E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -8.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.093
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2401
   Biowin2 (Non-Linear Model)     :   0.3784
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7144  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7979  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5266
   Biowin6 (MITI Non-Linear Model):   0.3802
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2625
 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):  0.00543 Pa (4.07E-005 mm Hg)
  Log Koa (Koawin est  ): 11.093
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000553 
       Octanol/air (Koa) model:  0.0304 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0196 
       Mackay model           :  0.0424 
       Octanol/air (Koa) model:  0.709 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.7502 E-12 cm3/molecule-sec
      Half-Life =     0.283 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.400 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.031 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  38.57
      Log Koc:  1.586 

 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 = 1.558 (BCF = 36.11)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.497E+008  hours   (1.457E+007 days)
    Half-Life from Model Lake : 3.815E+009  hours   (1.589E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.14  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.02  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       2.43e-005       6.8          1000       
   Water     13.1            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  0.256           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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