ChemSpider 2D Image | Dinonyl (2Z)-2-butenedioate | C22H40O4

Dinonyl (2Z)-2-butenedioate

  • Molecular FormulaC22H40O4
  • Average mass368.551 Da
  • Monoisotopic mass368.292664 Da
  • ChemSpider ID4517154

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-2-Butènedioate de dinonyle [French] [ACD/IUPAC Name]
1,4-Dinonyl (2Z)-2-butenedioate
220-515-6 [EINECS]
2787-64-6 [RN]
2-Butenedioic acid, dinonyl ester, (2Z)- [ACD/Index Name]
Dinonyl (2Z)-2-butenedioate [ACD/IUPAC Name]
Dinonyl (2Z)-but-2-enedioate
Dinonyl-(2Z)-2-butendioat [German] [ACD/IUPAC Name]
(Z)-2-Butenedioic acid dinonyl ester
1,4-DINONYL (2Z)-BUT-2-ENEDIOATE
More...

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

Density: 0.9±0.1 g/cm3
Boiling Point: 445.3±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.3±3.0 kJ/mol
Flash Point: 208.6±19.6 °C
Index of Refraction: 1.461
Molar Refractivity: 107.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 1
ACD/LogP: 9.12
ACD/LogD (pH 5.5): 8.92
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1701982.63
ACD/LogD (pH 7.4): 8.92
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1701982.63
Polar Surface Area: 53 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 33.6±3.0 dyne/cm
Molar Volume: 392.3±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) =  9.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  31.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.72E-006  (Modified Grain method)
    Subcooled liquid VP: 9.96E-006 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):  8.567e-005
       log Kow used: 9.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0010073 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-005  atm-m3/mole
   Group Method:   3.08E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.936E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.07  (KowWin est)
  Log Kaw used:  -3.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.348
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1373
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2618  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3121  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.1070
   Biowin6 (MITI Non-Linear Model):   0.9769
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6540
 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):  0.00133 Pa (9.96E-006 mm Hg)
  Log Koa (Koawin est  ): 12.348
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00226 
       Octanol/air (Koa) model:  0.547 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0754 
       Mackay model           :  0.153 
       Octanol/air (Koa) model:  0.978 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.1740 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  31.1050 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    4.254 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    4.126 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): 0.114 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.747E+004
      Log Koc:  4.759 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.926E-001  L/mol-sec
  Kb Half-Life at pH 8:      27.413  days   
  Kb Half-Life at pH 7:     274.127  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 9.07 (estimated)

 Volatilization from Water:
    Henry LC:  3.08E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      366.9  hours   (15.29 days)
    Half-Life from Model Lake :       4163  hours   (173.5 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.502           8.28         1000       
   Water     5.65            208          1000       
   Soil      30.2            416          1000       
   Sediment  63.6            1.87e+003    0          
     Persistence Time: 682 hr

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