ChemSpider 2D Image | 5-(4-Isopropylphenyl)-1,3,7-trimethyl-N-(2-methylphenyl)-2,4-dioxo-1,2,3,4,5,8-hexahydropyrido[2,3-d]pyrimidine-6-carboxamide | C27H30N4O3

5-(4-Isopropylphenyl)-1,3,7-trimethyl-N-(2-methylphenyl)-2,4-dioxo-1,2,3,4,5,8-hexahydropyrido[2,3-d]pyrimidine-6-carboxamide

  • Molecular FormulaC27H30N4O3
  • Average mass458.552 Da
  • Monoisotopic mass458.231781 Da
  • ChemSpider ID4071355

More details:

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

5-(4-Isopropylphenyl)-1,3,7-trimethyl-N-(2-methylphenyl)-2,4-dioxo-1,2,3,4,5,8-hexahydropyrido[2,3-d]pyrimidin-6-carboxamid [German] [ACD/IUPAC Name]
5-(4-Isopropylphenyl)-1,3,7-trimethyl-N-(2-methylphenyl)-2,4-dioxo-1,2,3,4,5,8-hexahydropyrido[2,3-d]pyrimidine-6-carboxamide [ACD/IUPAC Name]
5-(4-Isopropylphényl)-1,3,7-triméthyl-N-(2-méthylphényl)-2,4-dioxo-1,2,3,4,5,8-hexahydropyrido[2,3-d]pyrimidine-6-carboxamide [French] [ACD/IUPAC Name]
Pyrido[2,3-d]pyrimidine-6-carboxamide, 1,2,3,4,5,8-hexahydro-1,3,7-trimethyl-5-[4-(1-methylethyl)phenyl]-N-(2-methylphenyl)-2,4-dioxo- [ACD/Index Name]
1,3,7-trimethyl-N-(2-methylphenyl)-2,4-dioxo-5-(4-propan-2-ylphenyl)-5,8-dihydropyrido[2,3-d]pyrimidine-6-carboxamide
1,3,7-trimethyl-N-(2-methylphenyl)-2,4-dioxo-5-[4-(propan-2-yl)phenyl]-1,2,3,4,5,8-hexahydropyrido[2,3-d]pyrimidine-6-carboxamide
5-(4-Isopropyl-phenyl)-1,3,7-trimethyl-2,4-dioxo-1,2,3,4,5,8-hexahydro-pyrido[2,3-d]pyrimidine-6-carboxylic acid o-tolylamide
727391-79-9 [RN]

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

MLS000332422 [DBID]
SMR000221675 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.645
    Molar Refractivity: 131.1±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.11
    ACD/LogD (pH 5.5): 4.50
    ACD/BCF (pH 5.5): 1556.53
    ACD/KOC (pH 5.5): 6707.13
    ACD/LogD (pH 7.4): 4.50
    ACD/BCF (pH 7.4): 1556.63
    ACD/KOC (pH 7.4): 6707.54
    Polar Surface Area: 82 Å2
    Polarizability: 52.0±0.5 10-24cm3
    Surface Tension: 57.9±5.0 dyne/cm
    Molar Volume: 361.4±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  717.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  314.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.07E-017  (Modified Grain method)
    Subcooled liquid VP: 5.5E-014 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):  0.6617
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.13954 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.799E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0572
   Biowin2 (Non-Linear Model)     :   0.8839
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9315  (months      )
   Biowin4 (Primary Survey Model) :   3.2293  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4024
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2503
 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):  7.33E-012 Pa (5.5E-014 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.09E+005 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 165.4211 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.776 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.531250 E-17 cm3/molecule-sec
      Half-Life =     0.134 Days (at 7E11 mol/cm3)
      Half-Life =      3.224 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    :  1.497E+005
      Log Koc:  5.175 

 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 = 2.274 (BCF = 187.9)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.8E-017 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 4.479E+013  hours   (1.866E+012 days)
    Half-Life from Model Lake : 4.886E+014  hours   (2.036E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       0.00446         1.05         1000       
   Water     9.42            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  2               1.3e+004     0          
     Persistence Time: 2.6e+003 hr

    Click to predict properties on the Chemicalize site


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