ChemSpider 2D Image | MFCD00057768 | C18H34O3

MFCD00057768

  • Molecular FormulaC18H34O3
  • Average mass298.461 Da
  • Monoisotopic mass298.250793 Da
  • ChemSpider ID66905

More details:






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

1680-36-0 [RN]
216-854-4 [EINECS]
8VOV8 [WLN]
Anhydride nonanoïque [French] [ACD/IUPAC Name]
MFCD00057768
Nonanoic acid anhydride
Nonanoic acid,1,1'-anhydride
Nonanoic anhydride [ACD/IUPAC Name]
Nonansäureanhydrid [German] [ACD/IUPAC Name]
[1680-36-0] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

N2757_SIGMA [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 335.3±10.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.8±3.0 kJ/mol
    Flash Point: 154.1±5.2 °C
    Index of Refraction: 1.447
    Molar Refractivity: 87.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 16
    #Rule of 5 Violations: 1
    ACD/LogP: 6.96
    ACD/LogD (pH 5.5): 7.45
    ACD/BCF (pH 5.5): 268913.81
    ACD/KOC (pH 5.5): 267973.31
    ACD/LogD (pH 7.4): 7.45
    ACD/BCF (pH 7.4): 268913.81
    ACD/KOC (pH 7.4): 267973.31
    Polar Surface Area: 43 Å2
    Polarizability: 34.6±0.5 10-24cm3
    Surface Tension: 32.3±3.0 dyne/cm
    Molar Volume: 326.3±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) =  6.30
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  324.49  (Adapted Stein & Brown method)
        Melting Pt (deg C):  63.16  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.000232  (Modified Grain method)
        Subcooled liquid VP: 0.000527 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):  0.05243
           log Kow used: 6.30 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.051857 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.88E-003  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.738E-003 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  6.30  (KowWin est)
      Log Kaw used:  -1.114  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  7.414
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8223
       Biowin2 (Non-Linear Model)     :   0.9211
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   3.1363  (weeks       )
       Biowin4 (Primary Survey Model) :   3.9553  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5168
       Biowin6 (MITI Non-Linear Model):   0.4902
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.4053
     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):  0.0703 Pa (0.000527 mm Hg)
      Log Koa (Koawin est  ): 7.414
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  4.27E-005 
           Octanol/air (Koa) model:  6.37E-006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00154 
           Mackay model           :  0.0034 
           Octanol/air (Koa) model:  0.000509 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  17.4750 E-12 cm3/molecule-sec
          Half-Life =     0.612 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     7.345 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.00247 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  4446
          Log Koc:  3.648 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  6.057E+002  L/mol-sec
      Kb Half-Life at pH 8:      19.073  minutes
      Kb Half-Life at pH 7:       3.179  hours  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 2.649 (BCF = 446.1)
           log Kow used: 6.30 (estimated)
    
     Volatilization from Water:
        Henry LC:  0.00188 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      2.301  hours
        Half-Life from Model Lake :        170  hours   (7.082 days)
    
     Removal In Wastewater Treatment:
        Total removal:              93.21  percent
        Total biodegradation:        0.76  percent
        Total sludge adsorption:    91.72  percent
        Total to Air:                0.73  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.701           14.7         1000       
       Water     5.54            360          1000       
       Soil      36.2            720          1000       
       Sediment  57.5            3.24e+003    0          
         Persistence Time: 956 hr
    
    
    
    
                        

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