ChemSpider 2D Image | MFCD02220869 | C21H22N2O6

MFCD02220869

  • Molecular FormulaC21H22N2O6
  • Average mass398.409 Da
  • Monoisotopic mass398.147797 Da
  • ChemSpider ID2165989

More details:

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

2,6-Diméthyl-4-(3-nitrophényl)-1,4-dihydro-3,5-pyridinedicarboxylate de diallyle [French] [ACD/IUPAC Name]
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, di-2-propen-1-yl ester [ACD/Index Name]
Diallyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydro-3,5-pyridinedicarboxylate [ACD/IUPAC Name]
Diallyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
Diallyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydro-3,5-pyridindicarboxylat [German] [ACD/IUPAC Name]
MFCD02220869
3,5-bis(prop-2-en-1-yl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
70172-98-4 [RN]
bis(prop-2-enyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
diprop-2-en-1-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0003258.P001 [DBID]
CBMicro_003255 [DBID]
EU-0078238 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 528.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.3±3.0 kJ/mol
Flash Point: 273.3±30.1 °C
Index of Refraction: 1.558
Molar Refractivity: 105.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.62
ACD/LogD (pH 5.5): 4.46
ACD/BCF (pH 5.5): 1450.50
ACD/KOC (pH 5.5): 6374.15
ACD/LogD (pH 7.4): 4.46
ACD/BCF (pH 7.4): 1452.71
ACD/KOC (pH 7.4): 6383.87
Polar Surface Area: 110 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 328.5±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) =  4.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.25E-010  (Modified Grain method)
    Subcooled liquid VP: 6.71E-008 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):  3.432
       log Kow used: 4.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.534 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 :   1.26E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.260E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.19  (KowWin est)
  Log Kaw used:  -11.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.478
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8097
   Biowin2 (Non-Linear Model)     :   0.9909
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3791  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5972  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2199
   Biowin6 (MITI Non-Linear Model):   0.0070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1316
 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):  8.95E-006 Pa (6.71E-008 mm Hg)
  Log Koa (Koawin est  ): 15.478
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.335 
       Octanol/air (Koa) model:  738 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.924 
       Mackay model           :  0.964 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 167.4050 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.767 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    23.443750 E-17 cm3/molecule-sec
      Half-Life =     0.049 Days (at 7E11 mol/cm3)
      Half-Life =      1.173 Hrs
   Fraction sorbed to airborne particulates (phi): 0.944 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.452E+004
      Log Koc:  4.162 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.121E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.959  years  
  Kb Half-Life at pH 7:      19.587  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.526 (BCF = 336)
       log Kow used: 4.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.275E+009  hours   (3.865E+008 days)
    Half-Life from Model Lake : 1.012E+011  hours   (4.216E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              39.41  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    39.02  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       1.7e-005        0.665        1000       
   Water     10.7            900          1000       
   Soil      85.4            1.8e+003     1000       
   Sediment  3.92            8.1e+003     0          
     Persistence Time: 1.92e+003 hr

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