ChemSpider 2D Image | LT1565000 | C12H20O4

LT1565000

  • Molecular FormulaC12H20O4
  • Average mass228.285 Da
  • Monoisotopic mass228.136154 Da
  • ChemSpider ID4523461

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-Butènedioate de diisobutyle [French] [ACD/IUPAC Name]
230-706-6 [EINECS]
2-Butenedioic acid, bis(2-methylpropyl) ester, (2E)- [ACD/Index Name]
7283-69-4 [RN]
Diisobutyl (2E)-2-butenedioate [ACD/IUPAC Name]
Diisobutyl (2E)-but-2-enedioate
Diisobutyl Fumarate
Diisobutyl-(2E)-2-butendioat [German] [ACD/IUPAC Name]
LT1565000
MFCD00152430
More...

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

0M3MJB158J [DBID]
476153_ALDRICH [DBID]
AI3-32716 [DBID]
NSC 58655 [DBID]
UNII:0M3MJB158J [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: 283.5±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.2±3.0 kJ/mol
Flash Point: 129.8±18.2 °C
Index of Refraction: 1.449
Molar Refractivity: 61.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.44
ACD/LogD (pH 5.5): 2.88
ACD/BCF (pH 5.5): 91.03
ACD/KOC (pH 5.5): 879.01
ACD/LogD (pH 7.4): 2.88
ACD/BCF (pH 7.4): 91.03
ACD/KOC (pH 7.4): 879.01
Polar Surface Area: 53 Å2
Polarizability: 24.2±0.5 10-24cm3
Surface Tension: 31.7±3.0 dyne/cm
Molar Volume: 227.9±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  246.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -49.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0334  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  11.63
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  410.99 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.58E-007  atm-m3/mole
   Group Method:   1.41E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.627E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -4.509  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.519
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9872
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9751  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9763  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7320
   Biowin6 (MITI Non-Linear Model):   0.8350
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4347
 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):  4.31 Pa (0.0323 mm Hg)
  Log Koa (Koawin est  ): 8.519
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.97E-007 
       Octanol/air (Koa) model:  8.11E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.52E-005 
       Mackay model           :  5.57E-005 
       Octanol/air (Koa) model:  0.00645 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.0267 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  16.9577 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    8.009 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    7.569 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.087500 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    13.097 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     6.549 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 4.04E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  88.64
      Log Koc:  1.948 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.220E-001  L/mol-sec
  Kb Half-Life at pH 8:      19.009  days   
  Kb Half-Life at pH 7:     190.087  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.390 (BCF = 245.4)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       6275  hours   (261.5 days)
    Half-Life from Model Lake : 6.859E+004  hours   (2858 days)

 Removal In Wastewater Treatment:
    Total removal:              30.53  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       0.801           15.2         1000       
   Water     20.8            360          1000       
   Soil      75.7            720          1000       
   Sediment  2.71            3.24e+003    0          
     Persistence Time: 559 hr

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