ChemSpider 2D Image | N-(3-Chlorophenyl)-4-[2-(cyclopentyloxy)phenyl]-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide | C23H24ClN3O3

N-(3-Chlorophenyl)-4-[2-(cyclopentyloxy)phenyl]-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide

  • Molecular FormulaC23H24ClN3O3
  • Average mass425.908 Da
  • Monoisotopic mass425.150604 Da
  • ChemSpider ID2232856

More details:

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

5-Pyrimidinecarboxamide, N-(3-chlorophenyl)-4-[2-(cyclopentyloxy)phenyl]-1,2,3,4-tetrahydro-6-methyl-2-oxo- [ACD/Index Name]
N-(3-Chlorophenyl)-4-[2-(cyclopentyloxy)phenyl]-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide [ACD/IUPAC Name]
N-(3-Chlorophényl)-4-[2-(cyclopentyloxy)phényl]-6-méthyl-2-oxo-1,2,3,4-tétrahydro-5-pyrimidinecarboxamide [French] [ACD/IUPAC Name]
N-(3-Chlorphenyl)-4-[2-(cyclopentyloxy)phenyl]-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidincarboxamid [German] [ACD/IUPAC Name]
4-(2-Cyclopentyloxy-phenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid (3-chloro-phenyl)-amide
708996-74-1 [RN]
N-(3-chlorophenyl)[6-(2-cyclopentyloxyphenyl)-4-methyl-2-oxo(1,3,6-trihydropyrimidin-5-yl)]carboxamide
N-(3-chlorophenyl)-4-(2-cyclopentyloxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
N-(3-chlorophenyl)-4-[2-(cyclopentyloxy)phenyl]-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 610.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 90.7±3.0 kJ/mol
    Flash Point: 323.1±31.5 °C
    Index of Refraction: 1.624
    Molar Refractivity: 115.8±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.66
    ACD/LogD (pH 5.5): 4.65
    ACD/BCF (pH 5.5): 1999.36
    ACD/KOC (pH 5.5): 8023.69
    ACD/LogD (pH 7.4): 4.65
    ACD/BCF (pH 7.4): 1998.77
    ACD/KOC (pH 7.4): 8021.30
    Polar Surface Area: 79 Å2
    Polarizability: 45.9±0.5 10-24cm3
    Surface Tension: 53.4±3.0 dyne/cm
    Molar Volume: 327.8±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) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  637.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-014  (Modified Grain method)
    Subcooled liquid VP: 7.8E-012 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):  0.2752
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0298 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.42E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.647E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  -16.581  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.131
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7044
   Biowin2 (Non-Linear Model)     :   0.4712
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9390  (months      )
   Biowin4 (Primary Survey Model) :   3.3505  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0792
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2066
 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):  1.04E-009 Pa (7.8E-012 mm Hg)
  Log Koa (Koawin est  ): 21.131
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.88E+003 
       Octanol/air (Koa) model:  3.32E+008 
   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 = 104.1513 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.232 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   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    :  4.253E+004
      Log Koc:  4.629 

 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 = 2.803 (BCF = 635)
       log Kow used: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  6.42E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.882E+015  hours   (7.842E+013 days)
    Half-Life from Model Lake : 2.053E+016  hours   (8.555E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              58.63  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.09  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       6.3e-007        1.11         1000       
   Water     7.56            1.44e+003    1000       
   Soil      84.1            2.88e+003    1000       
   Sediment  8.38            1.3e+004     0          
     Persistence Time: 3.12e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement