ChemSpider 2D Image | N-(2-Chlorophenyl)-6-methyl-4-(1-naphthyl)-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide | C22H18ClN3O2

N-(2-Chlorophenyl)-6-methyl-4-(1-naphthyl)-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide

  • Molecular FormulaC22H18ClN3O2
  • Average mass391.850 Da
  • Monoisotopic mass391.108765 Da
  • ChemSpider ID2148556

More details:






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

5-Pyrimidinecarboxamide, N-(2-chlorophenyl)-1,2,3,4-tetrahydro-6-methyl-4-(1-naphthalenyl)-2-oxo- [ACD/Index Name]
N-(2-Chlorophenyl)-6-methyl-4-(1-naphthyl)-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxamide [ACD/IUPAC Name]
N-(2-Chlorophényl)-6-méthyl-4-(1-naphtyl)-2-oxo-1,2,3,4-tétrahydro-5-pyrimidinecarboxamide [French] [ACD/IUPAC Name]
N-(2-Chlorphenyl)-6-methyl-4-(1-naphthyl)-2-oxo-1,2,3,4-tetrahydro-5-pyrimidincarboxamid [German] [ACD/IUPAC Name]
313702-15-7 [RN]
MFCD01606002
N-(2-chlorophenyl)-6-methyl-4-(naphthalen-1-yl)-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
N-(2-CHLOROPHENYL)-6-METHYL-4-NAPHTHALEN-1-YL-2-OXO-3,4-DIHYDRO-1H-PYRIMIDINE-5-CARBOXAMIDE

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

BAS 01434368 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 617.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.6±3.0 kJ/mol
Flash Point: 327.4±31.5 °C
Index of Refraction: 1.678
Molar Refractivity: 110.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.07
ACD/LogD (pH 5.5): 4.07
ACD/BCF (pH 5.5): 723.07
ACD/KOC (pH 5.5): 3874.39
ACD/LogD (pH 7.4): 4.07
ACD/BCF (pH 7.4): 722.74
ACD/KOC (pH 7.4): 3872.60
Polar Surface Area: 70 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 56.5±3.0 dyne/cm
Molar Volume: 293.1±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  633.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-014  (Modified Grain method)
    Subcooled liquid VP: 9.51E-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):  5.203
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2103 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.74E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.645E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -16.500  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.800
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5887
   Biowin2 (Non-Linear Model)     :   0.1324
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0724  (months      )
   Biowin4 (Primary Survey Model) :   3.3225  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2398
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2303
 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):  1.27E-009 Pa (9.51E-012 mm Hg)
  Log Koa (Koawin est  ): 19.800
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.37E+003 
       Octanol/air (Koa) model:  1.55E+007 
   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 =  96.8902 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.325 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    :  5.727E+004
      Log Koc:  4.758 

 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 = 1.843 (BCF = 69.63)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  7.74E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.497E+015  hours   (6.239E+013 days)
    Half-Life from Model Lake : 1.634E+016  hours   (6.806E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       6.91e-007       1.14         1000       
   Water     9.64            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.502           1.3e+004     0          
     Persistence Time: 2.78e+003 hr




                    

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