ChemSpider 2D Image | Diallyl terephthalate | C14H14O4

Diallyl terephthalate

  • Molecular FormulaC14H14O4
  • Average mass246.259 Da
  • Monoisotopic mass246.089203 Da
  • ChemSpider ID59491

More details:

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

1,4-Benzenedicarboxylic acid, di-2-propen-1-yl ester [ACD/Index Name]
1026-92-2 [RN]
213-835-2 [EINECS]
Diallyl terephthalate [ACD/IUPAC Name]
Diallyl-terephthalat [German] [ACD/IUPAC Name]
diprop-2-en-1-yl benzene-1,4-dicarboxylate
Téréphtalate de diallyle [French] [ACD/IUPAC Name]
Terephthalic Acid Diallyl Ester
??????????????????????????? 25g
[1026-92-2] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-09510 [DBID]
NSC 5463 [DBID]
NSC5463 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 349.9±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.4±3.0 kJ/mol
Flash Point: 171.3±20.7 °C
Index of Refraction: 1.524
Molar Refractivity: 67.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.13
ACD/LogD (pH 5.5): 3.47
ACD/BCF (pH 5.5): 253.86
ACD/KOC (pH 5.5): 1831.51
ACD/LogD (pH 7.4): 3.47
ACD/BCF (pH 7.4): 253.86
ACD/KOC (pH 7.4): 1831.51
Polar Surface Area: 53 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 39.2±3.0 dyne/cm
Molar Volume: 221.4±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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  309.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  15.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00116  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  33.84
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72.014 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.86E-007  atm-m3/mole
   Group Method:   1.17E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.111E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -4.802  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.162
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9787
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9354  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9504  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8358
   Biowin6 (MITI Non-Linear Model):   0.8605
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4089
 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):  0.155 Pa (0.00116 mm Hg)
  Log Koa (Koawin est  ): 8.162
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94E-005 
       Octanol/air (Koa) model:  3.56E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0007 
       Mackay model           :  0.00155 
       Octanol/air (Koa) model:  0.00284 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.7313 E-12 cm3/molecule-sec
      Half-Life =     0.192 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.303 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.400000 E-17 cm3/molecule-sec
      Half-Life =     0.477 Days (at 7E11 mol/cm3)
      Half-Life =     11.460 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00112 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  420.4
      Log Koc:  2.624 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.223E-001  L/mol-sec
  Kb Half-Life at pH 8:       9.755  days   
  Kb Half-Life at pH 7:      97.553  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.883 (BCF = 76.45)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       7855  hours   (327.3 days)
    Half-Life from Model Lake : 8.582E+004  hours   (3576 days)

 Removal In Wastewater Treatment:
    Total removal:              10.22  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.06  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.279           3.29         1000       
   Water     23.6            360          1000       
   Soil      75.3            720          1000       
   Sediment  0.791           3.24e+003    0          
     Persistence Time: 492 hr

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