ChemSpider 2D Image | DIBUTOXYETHYLPHTHALATE | C20H30O6

DIBUTOXYETHYLPHTHALATE

  • Molecular FormulaC20H30O6
  • Average mass366.449 Da
  • Monoisotopic mass366.204254 Da
  • ChemSpider ID8042

More details:






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

1,2-Benzenedicarboxylic acid, bis(2-butoxyethyl) ester [ACD/Index Name]
117-83-9 [RN]
204-213-1 [EINECS]
bis(2-butoxyethyl) benzene-1,2-dicarboxylate
Bis(2-butoxyethyl) phthalate [ACD/IUPAC Name]
Bis(2-butoxyethyl)-phthalat [German] [ACD/IUPAC Name]
DIBUTOXYETHYLPHTHALATE
Phtalate de bis(2-butoxyéthyle) [French] [ACD/IUPAC Name]
β-Butoxyethyl phthalate
[117-83-9]
More...

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

N3MI1R200O [DBID]
460095_ALDRICH [DBID]
AI3-00524 [DBID]
BRN 2006754 [DBID]
C15438 [DBID]
HSDB 5402 [DBID]
NSC 4840 [DBID]
NSC4840 [DBID]
UNII:N3MI1R200O [DBID]
UNII-N3MI1R200O [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 405.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.7±3.0 kJ/mol
Flash Point: 171.2±23.2 °C
Index of Refraction: 1.493
Molar Refractivity: 99.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 0
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 4.22
ACD/BCF (pH 5.5): 947.59
ACD/KOC (pH 5.5): 4701.81
ACD/LogD (pH 7.4): 4.22
ACD/BCF (pH 7.4): 947.59
ACD/KOC (pH 7.4): 4701.81
Polar Surface Area: 71 Å2
Polarizability: 39.5±0.5 10-24cm3
Surface Tension: 38.5±3.0 dyne/cm
Molar Volume: 343.0±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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  91.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00217  (Modified Grain method)
    BP  (exp database):  270 deg C
    Subcooled liquid VP: 0.00945 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):  1.675
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.257 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.96E-010  atm-m3/mole
   Group Method:   2.03E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.247E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -7.917  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.977
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4436
   Biowin2 (Non-Linear Model)     :   0.9423
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2491  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2956  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8402
   Biowin6 (MITI Non-Linear Model):   0.8083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2511
 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):  1.26 Pa (0.00945 mm Hg)
  Log Koa (Koawin est  ): 11.977
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.38E-006 
       Octanol/air (Koa) model:  0.233 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.6E-005 
       Mackay model           :  0.00019 
       Octanol/air (Koa) model:  0.949 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.5238 E-12 cm3/molecule-sec
      Half-Life =     0.252 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.018 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000138 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  170.1
      Log Koc:  2.231 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.645E-001  L/mol-sec
  Kb Half-Life at pH 8:      48.770  days   
  Kb Half-Life at pH 7:       1.335  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.427 (BCF = 26.74)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.521E+008  hours   (2.3E+007 days)
    Half-Life from Model Lake : 6.023E+009  hours   (2.51E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              32.88  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.54  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       3.47e-005       6.04         1000       
   Water     15.6            360          1000       
   Soil      82.2            720          1000       
   Sediment  2.26            3.24e+003    0          
     Persistence Time: 799 hr




                    

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