ChemSpider 2D Image | Octyl 5-(cyclopropylcarbamoyl)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydro-3-pyridinecarboxylate | C26H35N3O5

Octyl 5-(cyclopropylcarbamoyl)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydro-3-pyridinecarboxylate

  • Molecular FormulaC26H35N3O5
  • Average mass469.573 Da
  • Monoisotopic mass469.257660 Da
  • ChemSpider ID116194

More details:






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

3-Pyridinecarboxylic acid, 5-[(cyclopropylamino)carbonyl]-1,4-dihydro-2,6-dimethyl-4-(2-nitrophenyl)-, octyl ester [ACD/Index Name]
5-(Cyclopropylcarbamoyl)-2,6-diméthyl-4-(2-nitrophényl)-1,4-dihydro-3-pyridinecarboxylate d'octyle [French] [ACD/IUPAC Name]
Octyl 5-(cyclopropylcarbamoyl)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydro-3-pyridinecarboxylate [ACD/IUPAC Name]
Octyl-5-(cyclopropylcarbamoyl)-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydro-3-pyridincarboxylat [German] [ACD/IUPAC Name]
132031-81-3 [RN]
3-Pyridinecarboxylic acid, 1,4-dihydro-5-((cyclopropylamino)carbonyl)-2,6-dimethyl-4-(2-nitrophenyl)-, octyl ester
3-Pyridinecarboxylic acid, 5-((cyclopropylamino)carbonyl)-1,4-dihydro-2,6-dimethyl-4-(2-nitrophenyl)-, octyl ester
np-252
Octyl 2,6-dimethyl-3-cyclopropylaminocarbonyl-4-o-nitrophenyl-1,4-dihydropyridine-5-carboxylat
OCTYL 5-(CYCLOPROPYLCARBAMOYL)-2,6-DIMETHYL-4-(2-NITROPHENYL)-1,4-DIHYDROPYRIDINE-3-CARBOXYLATE

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

NP 252 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 633.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.7±3.0 kJ/mol
Flash Point: 337.0±31.5 °C
Index of Refraction: 1.575
Molar Refractivity: 129.5±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 4.94
ACD/LogD (pH 5.5): 6.10
ACD/BCF (pH 5.5): 25395.52
ACD/KOC (pH 5.5): 49476.76
ACD/LogD (pH 7.4): 6.10
ACD/BCF (pH 7.4): 25417.66
ACD/KOC (pH 7.4): 49519.91
Polar Surface Area: 113 Å2
Polarizability: 51.3±0.5 10-24cm3
Surface Tension: 50.8±5.0 dyne/cm
Molar Volume: 392.0±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) =  5.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  633.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-014  (Modified Grain method)
    Subcooled liquid VP: 9.95E-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):  0.006649
       log Kow used: 5.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0245 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.78E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.636E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.66  (KowWin est)
  Log Kaw used:  -14.627  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.287
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9202
   Biowin2 (Non-Linear Model)     :   0.9842
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3258  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7401  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0533
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6349
 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):  1.33E-009 Pa (9.95E-012 mm Hg)
  Log Koa (Koawin est  ): 20.287
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.26E+003 
       Octanol/air (Koa) model:  4.75E+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 = 128.0068 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.003 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    :  1.532E+005
      Log Koc:  5.185 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.388E-004  L/mol-sec
  Kb Half-Life at pH 8:      29.730  years  
  Kb Half-Life at pH 7:     297.298  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.661 (BCF = 457.8)
       log Kow used: 5.66 (estimated)

 Volatilization from Water:
    Henry LC:  5.78E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.195E+013  hours   (9.146E+011 days)
    Half-Life from Model Lake : 2.395E+014  hours   (9.978E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              89.99  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.24  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       4.6e-005        0.791        1000       
   Water     4.64            900          1000       
   Soil      55.6            1.8e+003     1000       
   Sediment  39.8            8.1e+003     0          
     Persistence Time: 2.95e+003 hr




                    

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