ChemSpider 2D Image | Butyl Phthalyl Butyl Glycolate | C18H24O6

Butyl Phthalyl Butyl Glycolate

  • Molecular FormulaC18H24O6
  • Average mass336.380 Da
  • Monoisotopic mass336.157288 Da
  • ChemSpider ID6560

More details:

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

1,2-Benzenedicarboxylic acid, 2-butoxy-2-oxoethyl butyl ester [ACD/Index Name]
201-624-8 [EINECS]
2-butoxy-2-oxoethyl butyl benzene-1,2-dicarboxylate
2-Butoxy-2-oxoethyl butyl phthalate [ACD/IUPAC Name]
2-Butoxy-2-oxoethyl-butyl-phthalat [German] [ACD/IUPAC Name]
85-70-1 [RN]
Butoxycarbonylmethyl butyl phthalate
BUTYL 2-[(2-BUTOXY-2-OXOETHOXY)CARBONYL]BENZOATE
Butyl Phthalyl Butyl Glycolate
Butylphthalyl butylglycolate (BPBG)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

I5LOD5H050 [DBID]
AI3-01793 [DBID]
BRN 2007363 [DBID]
Caswell No. 131B [DBID]
HSDB 284 [DBID]
UNII:I5LOD5H050 [DBID]
UNII-I5LOD5H050 [DBID]
ZINC03875591 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      2403 (estimated with error: 47) NIST Spectra mainlib_228711, replib_15158, replib_15565

    • Retention Index (Normal Alkane):

      2268.7 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.1 m; Column type: Packed; Heat rate: 8.5 K/min; Start T: 50 C; End T: 300 C; CAS no: 85701; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Saxton, W.L., Emergence temperature indices and relative retention times of pesticides and industrial chemicals determined by linear programmed temperature gas chromatography, J. Chromatogr., 393, 1987, 175-194.) NIST Spectra nist ri
      2279.9 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column length: 6 ft; Column type: Packed; Heat rate: 8 K/min; Start T: 100 C; End T: 330 C; End time: 8 min; Start time: 4 min; CAS no: 85701; Active phase: UCW-98; Substrate: Diatoport S; Data type: Normal alkane RI; Authors: Krishen, A., Programmed Temperature Gas Chromatography for Identification of Ester Plasticizers, Anal. Chem., 43(8), 1971, 1130-1132.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 428.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.4±3.0 kJ/mol
Flash Point: 185.5±23.2 °C
Index of Refraction: 1.501
Molar Refractivity: 88.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 4.46
ACD/LogD (pH 5.5): 4.46
ACD/BCF (pH 5.5): 1448.27
ACD/KOC (pH 5.5): 6369.94
ACD/LogD (pH 7.4): 4.46
ACD/BCF (pH 7.4): 1448.27
ACD/KOC (pH 7.4): 6369.94
Polar Surface Area: 79 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 40.8±3.0 dyne/cm
Molar Volume: 300.8±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) =  4.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  64.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-005  (Modified Grain method)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  219 @ 15 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.135
       log Kow used: 4.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.4709 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.06E-008  atm-m3/mole
   Group Method:   3.08E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.462E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.15  (KowWin est)
  Log Kaw used:  -6.075  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.225
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3268
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4731  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.5874  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1222
   Biowin6 (MITI Non-Linear Model):   0.9754
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3572
 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):  0.00223 Pa (1.67E-005 mm Hg)
  Log Koa (Koawin est  ): 10.225
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00135 
       Octanol/air (Koa) model:  0.00412 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0464 
       Mackay model           :  0.0973 
       Octanol/air (Koa) model:  0.248 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.7402 E-12 cm3/molecule-sec
      Half-Life =     1.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.177 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0719 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.483E+004
      Log Koc:  4.171 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.022E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.142  days   
  Kb Half-Life at pH 7:      11.425  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.496 (BCF = 313.3)
       log Kow used: 4.15 (estimated)

 Volatilization from Water:
    Henry LC:  2.06E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.213E+004  hours   (2172 days)
    Half-Life from Model Lake : 5.688E+005  hours   (2.37E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              37.35  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    36.97  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       0.493           26.4         1000       
   Water     19.1            208          1000       
   Soil      78.3            416          1000       
   Sediment  2.14            1.87e+003    0          
     Persistence Time: 432 hr

Click to predict properties on the Chemicalize site


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