ChemSpider 2D Image | 1-[2-(3,5-Dichlorophenyl)-2-propanyl]-5-hydroxy-3,4-dimethyl-1,5-dihydro-2H-pyrrol-2-one | C15H17Cl2NO2

1-[2-(3,5-Dichlorophenyl)-2-propanyl]-5-hydroxy-3,4-dimethyl-1,5-dihydro-2H-pyrrol-2-one

  • Molecular FormulaC15H17Cl2NO2
  • Average mass314.207 Da
  • Monoisotopic mass313.063629 Da
  • ChemSpider ID2160702

More details:

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

1-[2-(3,5-Dichlorophenyl)-2-propanyl]-5-hydroxy-3,4-dimethyl-1,5-dihydro-2H-pyrrol-2-one [ACD/IUPAC Name]
1-[2-(3,5-Dichlorophényl)-2-propanyl]-5-hydroxy-3,4-diméthyl-1,5-dihydro-2H-pyrrol-2-one [French] [ACD/IUPAC Name]
1-[2-(3,5-Dichlorphenyl)-2-propanyl]-5-hydroxy-3,4-dimethyl-1,5-dihydro-2H-pyrrol-2-on [German] [ACD/IUPAC Name]
2H-Pyrrol-2-one, 1-[1-(3,5-dichlorophenyl)-1-methylethyl]-1,5-dihydro-5-hydroxy-3,4-dimethyl- [ACD/Index Name]
1-[1-(3,5-dichlorophenyl)-1-methylethyl]-5-hydroxy-3,4-dimethyl-1,5-dihydro-2H-pyrrol-2-one

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

BIM-0046083.P001 [DBID]
CBMicro_046287 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 470.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.3±3.0 kJ/mol
Flash Point: 238.6±28.7 °C
Index of Refraction: 1.590
Molar Refractivity: 80.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.86
ACD/LogD (pH 5.5): 3.06
ACD/BCF (pH 5.5): 125.47
ACD/KOC (pH 5.5): 1105.99
ACD/LogD (pH 7.4): 3.06
ACD/BCF (pH 7.4): 125.46
ACD/KOC (pH 7.4): 1105.92
Polar Surface Area: 41 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 49.2±3.0 dyne/cm
Molar Volume: 238.6±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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.17E-010  (Modified Grain method)
    Subcooled liquid VP: 2.16E-008 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):  22.69
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  533.95 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.420E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -10.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.172
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4181
   Biowin2 (Non-Linear Model)     :   0.0324
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9852  (months      )
   Biowin4 (Primary Survey Model) :   3.2452  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1838
   Biowin6 (MITI Non-Linear Model):   0.0123
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3029
 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):  2.88E-006 Pa (2.16E-008 mm Hg)
  Log Koa (Koawin est  ): 13.172
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04 
       Octanol/air (Koa) model:  3.65 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.1893 E-12 cm3/molecule-sec
      Half-Life =     0.144 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.730 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.059372 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     34.337 Min
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  820
      Log Koc:  2.914 

 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 = 1.689 (BCF = 48.89)
       log Kow used: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  2.07E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.014E+008  hours   (2.089E+007 days)
    Half-Life from Model Lake : 5.469E+009  hours   (2.279E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               6.64  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.50  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       0.000514        0.491        1000       
   Water     10.5            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  0.333           1.3e+004     0          
     Persistence Time: 2.65e+003 hr

Click to predict properties on the Chemicalize site


Advertisement