ChemSpider 2D Image | MFCD03461153 | C30H33N3O4

MFCD03461153

  • Molecular FormulaC30H33N3O4
  • Average mass499.601 Da
  • Monoisotopic mass499.247101 Da
  • ChemSpider ID3815697

More details:

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

3,5-Pyridinedicarboxylic acid, 4-(1,3-diphenyl-1H-pyrazol-4-yl)-1,4-dihydro-2,6-dimethyl-, bis(1-methylethyl) ester [ACD/Index Name]
4-(1,3-Diphényl-1H-pyrazol-4-yl)-2,6-diméthyl-1,4-dihydro-3,5-pyridinedicarboxylate de diisopropyle [French] [ACD/IUPAC Name]
Diisopropyl 4-(1,3-diphenyl-1H-pyrazol-4-yl)-2,6-dimethyl-1,4-dihydro-3,5-pyridinedicarboxylate [ACD/IUPAC Name]
Diisopropyl 4-(1,3-diphenyl-1H-pyrazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
Diisopropyl-4-(1,3-diphenyl-1H-pyrazol-4-yl)-2,6-dimethyl-1,4-dihydro-3,5-pyridindicarboxylat [German] [ACD/IUPAC Name]
MFCD03461153
3,5-bis(propan-2-yl) 4-(1,3-diphenyl-1H-pyrazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
438458-54-9 [RN]
dipropan-2-yl 4-(1,3-diphenyl-1H-pyrazol-4-yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
methylethyl 4-(1,3-diphenylpyrazol-4-yl)-2,6-dimethyl-5-[(methylethyl)oxycarbonyl]-1,4-dihydropyridine-3-carboxylate

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

Density: 1.2±0.1 g/cm3
Boiling Point: 625.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.7±3.0 kJ/mol
Flash Point: 332.4±31.5 °C
Index of Refraction: 1.596
Molar Refractivity: 144.0±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 7.05
ACD/LogD (pH 5.5): 6.07
ACD/BCF (pH 5.5): 23985.25
ACD/KOC (pH 5.5): 47458.12
ACD/LogD (pH 7.4): 6.07
ACD/BCF (pH 7.4): 24069.62
ACD/KOC (pH 7.4): 47625.05
Polar Surface Area: 82 Å2
Polarizability: 57.1±0.5 10-24cm3
Surface Tension: 41.1±7.0 dyne/cm
Molar Volume: 423.4±7.0 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) =  6.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  602.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-013  (Modified Grain method)
    Subcooled liquid VP: 6.44E-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):  0.04603
       log Kow used: 6.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.28982 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.10E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.456E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.09  (KowWin est)
  Log Kaw used:  -15.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.437
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3227
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3691  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5694  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0717
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1468
 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):  8.59E-009 Pa (6.44E-011 mm Hg)
  Log Koa (Koawin est  ): 21.437
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  349 
       Octanol/air (Koa) model:  6.71E+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 = 186.0797 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.690 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    21.043749 E-17 cm3/molecule-sec
      Half-Life =     0.054 Days (at 7E11 mol/cm3)
      Half-Life =      1.307 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    :  7.573E+005
      Log Koc:  5.879 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.938E-003  L/mol-sec
  Kb Half-Life at pH 8:       7.476  years  
  Kb Half-Life at pH 7:      74.759  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.991 (BCF = 9788)
       log Kow used: 6.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.1E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.19E+014  hours   (4.957E+012 days)
    Half-Life from Model Lake : 1.298E+015  hours   (5.408E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              92.50  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.73  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       1.06e-006       0.671        1000       
   Water     3               900          1000       
   Soil      47.3            1.8e+003     1000       
   Sediment  49.7            8.1e+003     0          
     Persistence Time: 3.48e+003 hr

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