ChemSpider 2D Image | 2-(1-TETRADECENYL)SUCCINIC ANHYDRIDE | C18H30O3

2-(1-TETRADECENYL)SUCCINIC ANHYDRIDE

  • Molecular FormulaC18H30O3
  • Average mass294.429 Da
  • Monoisotopic mass294.219482 Da
  • ChemSpider ID4788806
  • Double-bond stereo - Double-bond stereo


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

2-(1-TETRADECENYL)SUCCINIC ANHYDRIDE
2,5-Furandione, dihydro-3-(tetradecenyl)-
2,5-Furandione, dihydro-3-[(1E)-1-tetradecen-1-yl]- [ACD/Index Name]
3-[(1E)-1-Tetradecen-1-yl]dihydro-2,5-furandion [German] [ACD/IUPAC Name]
3-[(1E)-1-Tetradecen-1-yl]dihydro-2,5-furandione [ACD/IUPAC Name]
3-[(1E)-1-Tétradécén-1-yl]dihydro-2,5-furanedione [French] [ACD/IUPAC Name]
3-[(1E)-tetradec-1-en-1-yl]dihydrofuran-2,5-dione
76386-10-2 [RN]
dihydro-3-(tetradecenyl)furan-2,5-dione
[33806-58-5]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00014543 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 414.0±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.7±3.0 kJ/mol
Flash Point: 186.5±22.9 °C
Index of Refraction: 1.512
Molar Refractivity: 87.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 5.84
ACD/LogD (pH 5.5): 5.50
ACD/BCF (pH 5.5): 8886.95
ACD/KOC (pH 5.5): 23340.35
ACD/LogD (pH 7.4): 5.50
ACD/BCF (pH 7.4): 8886.95
ACD/KOC (pH 7.4): 23340.35
Polar Surface Area: 43 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 41.8±3.0 dyne/cm
Molar Volume: 290.2±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) =  7.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-005  (Modified Grain method)
    Subcooled liquid VP: 3.32E-005 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):  0.006373
       log Kow used: 7.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11289 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.30E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.565E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.40  (KowWin est)
  Log Kaw used:  -1.525  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.925
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7158
   Biowin2 (Non-Linear Model)     :   0.6618
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8468  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6920  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4247
   Biowin6 (MITI Non-Linear Model):   0.2561
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4971
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00443 Pa (3.32E-005 mm Hg)
  Log Koa (Koawin est  ): 8.925
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000678 
       Octanol/air (Koa) model:  0.000207 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0239 
       Mackay model           :  0.0514 
       Octanol/air (Koa) model:  0.0163 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.2837 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  79.8837 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.776 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.607 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0377 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4638
      Log Koc:  3.666 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.766 (BCF = 583.4)
       log Kow used: 7.40 (estimated)

 Volatilization from Water:
    Henry LC:  0.00073 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.127  hours
    Half-Life from Model Lake :        178  hours   (7.416 days)

 Removal In Wastewater Treatment:
    Total removal:              93.96  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.16  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0525          1.33         1000       
   Water     3.92            360          1000       
   Soil      28.7            720          1000       
   Sediment  67.3            3.24e+003    0          
     Persistence Time: 1.21e+003 hr




                    

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