ChemSpider 2D Image | 1770130 | C10H18O3

1770130

  • Molecular FormulaC10H18O3
  • Average mass186.248 Da
  • Monoisotopic mass186.125595 Da
  • ChemSpider ID67515

More details:






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

1770130
2082-59-9 [RN]
218-212-9 [EINECS]
4VOV4 [WLN]
Anhydride pentanoïque [French] [ACD/IUPAC Name]
MFCD00009477 [MDL number]
n-Valeric anhydride
Pentanoic acid, anhydride
Pentanoic anhydride [ACD/IUPAC Name]
Pentansäureanhydrid [German] [ACD/IUPAC Name]
More...

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

245933_ALDRICH [DBID]
94550_FLUKA [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 227.8±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.4±3.0 kJ/mol
Flash Point: 101.1±0.0 °C
Index of Refraction: 1.430
Molar Refractivity: 50.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.70
ACD/LogD (pH 5.5): 2.29
ACD/BCF (pH 5.5): 32.64
ACD/KOC (pH 5.5): 421.84
ACD/LogD (pH 7.4): 2.29
ACD/BCF (pH 7.4): 32.64
ACD/KOC (pH 7.4): 421.84
Polar Surface Area: 43 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 31.4±3.0 dyne/cm
Molar Volume: 194.2±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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  190.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -20.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0913  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -56.1 deg C
    BP  (exp database):  227 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  486.3
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  639.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.95E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.601E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -2.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.468
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8757
   Biowin2 (Non-Linear Model)     :   0.9829
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3843  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1172  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4554
   Biowin6 (MITI Non-Linear Model):   0.4414
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1974
 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):  11.4 Pa (0.0858 mm Hg)
  Log Koa (Koawin est  ): 4.468
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.62E-007 
       Octanol/air (Koa) model:  7.21E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.47E-006 
       Mackay model           :  2.1E-005 
       Octanol/air (Koa) model:  5.77E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.1706 E-12 cm3/molecule-sec
      Half-Life =     1.733 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.801 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.52E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  33.2
      Log Koc:  1.521 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.881E+003  L/mol-sec
  Kb Half-Life at pH 8:       1.679  minutes
  Kb Half-Life at pH 7:      16.789  minutes

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.124 (BCF = 13.31)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  0.000195 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5.49  hours
    Half-Life from Model Lake :      174.3  hours   (7.264 days)

 Removal In Wastewater Treatment:
    Total removal:              11.15  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.51  percent
    Total to Air:                8.55  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7               41.6         1000       
   Water     26.8            208          1000       
   Soil      66.1            416          1000       
   Sediment  0.132           1.87e+003    0          
     Persistence Time: 242 hr




                    

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