ChemSpider 2D Image | MFCD02668754 | C10H9NO

MFCD02668754

  • Molecular FormulaC10H9NO
  • Average mass159.185 Da
  • Monoisotopic mass159.068420 Da
  • ChemSpider ID3545189

More details:

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

1-Phenyl-1,2-dihydro-3H-pyrrol-3-on [German] [ACD/IUPAC Name]
1-Phenyl-1,2-dihydro-3H-pyrrol-3-one [ACD/IUPAC Name]
1-Phényl-1,2-dihydro-3H-pyrrol-3-one [French] [ACD/IUPAC Name]
1-PHENYL-1,2-DIHYDRO-PYRROL-3-ONE
3H-Pyrrol-3-one, 1,2-dihydro-1-phenyl- [ACD/Index Name]
MFCD02668754
1-phenyl-1h-pyrrol-3(2h)-one
65172-10-3 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 271.1±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.9±3.0 kJ/mol
Flash Point: 106.6±14.8 °C
Index of Refraction: 1.607
Molar Refractivity: 46.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.60
ACD/LogD (pH 5.5): 1.19
ACD/BCF (pH 5.5): 4.72
ACD/KOC (pH 5.5): 105.69
ACD/LogD (pH 7.4): 1.19
ACD/BCF (pH 7.4): 4.72
ACD/KOC (pH 7.4): 105.69
Polar Surface Area: 20 Å2
Polarizability: 18.3±0.5 10-24cm3
Surface Tension: 48.8±3.0 dyne/cm
Molar Volume: 133.8±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) =  1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  277.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00246  (Modified Grain method)
    Subcooled liquid VP: 0.00644 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):  1904
       log Kow used: 1.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3606.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.21E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.706E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.83  (KowWin est)
  Log Kaw used:  -4.764  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.594
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6014
   Biowin2 (Non-Linear Model)     :   0.4679
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5921  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3127  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3447
   Biowin6 (MITI Non-Linear Model):   0.2347
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1567
 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):  0.859 Pa (0.00644 mm Hg)
  Log Koa (Koawin est  ): 6.594
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.49E-006 
       Octanol/air (Koa) model:  9.64E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000126 
       Mackay model           :  0.000279 
       Octanol/air (Koa) model:  7.71E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.0419 E-12 cm3/molecule-sec
      Half-Life =     0.227 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.728 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.000203 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  29.27
      Log Koc:  1.466 

 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 = 0.706 (BCF = 5.081)
       log Kow used: 1.83 (estimated)

 Volatilization from Water:
    Henry LC:  4.21E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1756  hours   (73.16 days)
    Half-Life from Model Lake : 1.926E+004  hours   (802.6 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       0.315           5.27         1000       
   Water     34.2            900          1000       
   Soil      65.4            1.8e+003     1000       
   Sediment  0.11            8.1e+003     0          
     Persistence Time: 768 hr

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