Found 2233 results

Search term: MF = 'C_{17}H_{18}N_{2}O_{6}'
ChemSpider 2D Image | MFCD00375648 | C17H18N2O6

MFCD00375648

  • Molecular FormulaC17H18N2O6
  • Average mass346.335 Da
  • Monoisotopic mass346.116486 Da
  • ChemSpider ID134348

More details:

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

2,6-Dimethyl-3,5-dicarbomethoxy-4-(4-nitrophenyl)-1,4-dihydropyridine
2,6-Diméthyl-4-(4-nitrophényl)-1,4-dihydro-3,5-pyridinedicarboxylate de diméthyle [French] [ACD/IUPAC Name]
21829-09-4 [RN]
3,5-dimethyl 2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-4-(4-nitrophenyl)-, dimethyl ester [ACD/Index Name]
Dimethyl 1,4-dihydro-2,6-dimethyl-4-(4-nitrophenyl)pyridine-3,5-dicarboxylate
Dimethyl 2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydro-3,5-pyridinedicarboxylate [ACD/IUPAC Name]
Dimethyl-2,6-dimethyl-4-(4-nitrophenyl)-1,4-dihydro-3,5-pyridindicarboxylat [German] [ACD/IUPAC Name]
MFCD00375648
1,4-dihydro-2,6-dimethyl-4-(4-nitrophenyl)-3,5-pyridinedicarboxylic acid dimethyl ester
More...

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

A3609/0152952 [DBID]
BAS 01039289 [DBID]
CBDivE_007732 [DBID]
EU-0035173 [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: 493.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.0±3.0 kJ/mol
Flash Point: 252.0±28.7 °C
Index of Refraction: 1.559
Molar Refractivity: 87.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.97
ACD/LogD (pH 5.5): 3.45
ACD/BCF (pH 5.5): 244.93
ACD/KOC (pH 5.5): 1784.52
ACD/LogD (pH 7.4): 3.45
ACD/BCF (pH 7.4): 245.24
ACD/KOC (pH 7.4): 1786.80
Polar Surface Area: 110 Å2
Polarizability: 34.8±0.5 10-24cm3
Surface Tension: 46.1±3.0 dyne/cm
Molar Volume: 272.3±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) =  2.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.34E-008  (Modified Grain method)
    Subcooled liquid VP: 8.72E-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):  198.8
       log Kow used: 2.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1545.4 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 :   7.31E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.364E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.50  (KowWin est)
  Log Kaw used:  -11.525  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.025
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8345
   Biowin2 (Non-Linear Model)     :   0.9956
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4942  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6723  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2397
   Biowin6 (MITI Non-Linear Model):   0.0116
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3616
 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):  0.000116 Pa (8.72E-007 mm Hg)
  Log Koa (Koawin est  ): 14.025
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0258 
       Octanol/air (Koa) model:  26 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.482 
       Mackay model           :  0.674 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.4253 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.142 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): 0.578 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1255
      Log Koc:  3.099 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.138E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.307  years  
  Kb Half-Life at pH 7:      53.072  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.224 (BCF = 16.74)
       log Kow used: 2.50 (estimated)

 Volatilization from Water:
    Henry LC:  7.31E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.491E+010  hours   (6.211E+008 days)
    Half-Life from Model Lake : 1.626E+011  hours   (6.775E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.10  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.99  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       1.34e-006       0.831        1000       
   Water     16              900          1000       
   Soil      83.8            1.8e+003     1000       
   Sediment  0.131           8.1e+003     0          
     Persistence Time: 1.65e+003 hr

Click to predict properties on the Chemicalize site


Advertisement