ChemSpider 2D Image | MFCD03415144 | C25H26Cl2N2O4

MFCD03415144

  • Molecular FormulaC25H26Cl2N2O4
  • Average mass489.391 Da
  • Monoisotopic mass488.126953 Da
  • ChemSpider ID3437119

More details:

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

1-Piperidinepropanenitrile, α-[3-(2,6-dichlorophenyl)-1-(3,4-dimethoxyphenyl)-3-oxopropyl]-β-oxo- [ACD/Index Name]
5-(2,6-Dichlorophenyl)-3-(3,4-dimethoxyphenyl)-5-oxo-2-(1-piperidinylcarbonyl)pentanenitrile [ACD/IUPAC Name]
5-(2,6-Dichlorophényl)-3-(3,4-diméthoxyphényl)-5-oxo-2-(1-pipéridinylcarbonyl)pentanenitrile [French] [ACD/IUPAC Name]
5-(2,6-Dichlorphenyl)-3-(3,4-dimethoxyphenyl)-5-oxo-2-(1-piperidinylcarbonyl)pentannitril [German] [ACD/IUPAC Name]
MFCD03415144
5-(2,6-DI-CL-PH)-3-(3,4-DI-MEO-PH)-5-OXO-2-(1-PIPERIDINYLCARBONYL)PENTANENITRILE

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

Density: 1.3±0.1 g/cm3
Boiling Point: 671.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 98.6±3.0 kJ/mol
Flash Point: 359.6±31.5 °C
Index of Refraction: 1.580
Molar Refractivity: 126.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.03
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 80 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 51.6±3.0 dyne/cm
Molar Volume: 381.3±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) =  5.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83E-013  (Modified Grain method)
    Subcooled liquid VP: 6.78E-011 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):  0.01017
       log Kow used: 5.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.55202 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.40E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.159E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.45  (KowWin est)
  Log Kaw used:  -16.464  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.914
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9922
   Biowin2 (Non-Linear Model)     :   0.9817
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3543  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0147  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1127
   Biowin6 (MITI Non-Linear Model):   0.0073
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1252
 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):  9.04E-009 Pa (6.78E-011 mm Hg)
  Log Koa (Koawin est  ): 21.914
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  332 
       Octanol/air (Koa) model:  2.01E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.0379 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.210 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.811E+004
      Log Koc:  4.764 

 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 = 2.653 (BCF = 449.8)
       log Kow used: 5.45 (estimated)

 Volatilization from Water:
    Henry LC:  8.4E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.542E+015  hours   (6.425E+013 days)
    Half-Life from Model Lake : 1.682E+016  hours   (7.009E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              87.62  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.88  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       2.45e-008       2.42         1000       
   Water     2.06            4.32e+003    1000       
   Soil      72.1            8.64e+003    1000       
   Sediment  25.8            3.89e+004    0          
     Persistence Time: 1.09e+004 hr

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