ChemSpider 2D Image | Cycloheptyl 6-methyl-2-oxo-4-phenyl-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate | C19H24N2O3

Cycloheptyl 6-methyl-2-oxo-4-phenyl-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

  • Molecular FormulaC19H24N2O3
  • Average mass328.405 Da
  • Monoisotopic mass328.178680 Da
  • ChemSpider ID515899

More details:






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

5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-6-methyl-2-oxo-4-phenyl-, cycloheptyl ester [ACD/Index Name]
6-Méthyl-2-oxo-4-phényl-1,2,3,4-tétrahydro-5-pyrimidinecarboxylate de cycloheptyle [French] [ACD/IUPAC Name]
Cycloheptyl 6-methyl-2-oxo-4-phenyl-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
Cycloheptyl-6-methyl-2-oxo-4-phenyl-1,2,3,4-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
295344-35-3 [RN]
6-Methyl-2-oxo-4-phenyl-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid cycloheptyl ester
Cycloheptyl 3,4-dihydro-6-methyl-2(1H)-oxo-4-phenylpyrimidine-5-carboxylate
cycloheptyl 6-methyl-2-oxo-4-phenyl-1,2,3,4-tetrahydropyrimidine-5-carboxylate
RGYCCVAXVWDEHR-UHFFFAOYSA-N

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

AG-690/33368029 [DBID]
BAS 00380954 [DBID]
BIM-0015217.P001 [DBID]
CBMicro_015151 [DBID]
EU-0035182 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 466.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.9±3.0 kJ/mol
Flash Point: 236.1±28.7 °C
Index of Refraction: 1.580
Molar Refractivity: 91.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.40
ACD/LogD (pH 5.5): 3.81
ACD/BCF (pH 5.5): 462.89
ACD/KOC (pH 5.5): 2815.46
ACD/LogD (pH 7.4): 3.81
ACD/BCF (pH 7.4): 462.74
ACD/KOC (pH 7.4): 2814.55
Polar Surface Area: 67 Å2
Polarizability: 36.3±0.5 10-24cm3
Surface Tension: 49.4±5.0 dyne/cm
Molar Volume: 274.9±5.0 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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-009  (Modified Grain method)
    Subcooled liquid VP: 1.01E-007 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):  2.741
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49.995 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.34E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.144E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -10.523  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.603
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8935
   Biowin2 (Non-Linear Model)     :   0.9856
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6356  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6078  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2414
   Biowin6 (MITI Non-Linear Model):   0.0881
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0219
 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):  1.35E-005 Pa (1.01E-007 mm Hg)
  Log Koa (Koawin est  ): 14.603
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.223 
       Octanol/air (Koa) model:  98.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.889 
       Mackay model           :  0.947 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.9903 E-12 cm3/molecule-sec
      Half-Life =     0.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.517 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): 0.918 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.072E+004
      Log Koc:  4.030 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.468E-004  L/mol-sec
  Kb Half-Life at pH 8:      40.169  years  
  Kb Half-Life at pH 7:     401.691  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.441 (BCF = 276.1)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  7.34E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.446E+009  hours   (6.023E+007 days)
    Half-Life from Model Lake : 1.577E+010  hours   (6.571E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       6.7e-005        1.44         1000       
   Water     10.8            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  3.08            8.1e+003     0          
     Persistence Time: 1.9e+003 hr




                    

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