ChemSpider 2D Image | Diethyl 2-amino-6-methyl-4-(2-nitrophenyl)-4H-pyran-3,5-dicarboxylate | C18H20N2O7

Diethyl 2-amino-6-methyl-4-(2-nitrophenyl)-4H-pyran-3,5-dicarboxylate

  • Molecular FormulaC18H20N2O7
  • Average mass376.361 Da
  • Monoisotopic mass376.127045 Da
  • ChemSpider ID2114760

More details:

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

2-Amino-6-méthyl-4-(2-nitrophényl)-4H-pyrane-3,5-dicarboxylate de diéthyle [French] [ACD/IUPAC Name]
3,5-Diethyl 2-amino-6-methyl-4-(2-nitrophenyl)-4H-pyran-3,5-dicarboxylate
374084-32-9 [RN]
4H-Pyran-3,5-dicarboxylic acid, 2-amino-6-methyl-4-(2-nitrophenyl)-, diethyl ester [ACD/Index Name]
Diethyl 2-amino-6-methyl-4-(2-nitrophenyl)-4H-pyran-3,5-dicarboxylate [ACD/IUPAC Name]
Diethyl-2-amino-6-methyl-4-(2-nitrophenyl)-4H-pyran-3,5-dicarboxylat [German] [ACD/IUPAC Name]
2-Amino-6-methyl-4-(2-nitro-phenyl)-4H-pyran-3,5-dicarboxylic acid diethyl ester

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

BIM-0015483.P001 [DBID]
CBMicro_015648 [DBID]
EU-0072210 [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: 533.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.0±3.0 kJ/mol
    Flash Point: 276.7±30.1 °C
    Index of Refraction: 1.569
    Molar Refractivity: 94.3±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.20
    ACD/LogD (pH 5.5): 2.44
    ACD/BCF (pH 5.5): 41.98
    ACD/KOC (pH 5.5): 504.72
    ACD/LogD (pH 7.4): 2.44
    ACD/BCF (pH 7.4): 42.10
    ACD/KOC (pH 7.4): 506.17
    Polar Surface Area: 134 Å2
    Polarizability: 37.4±0.5 10-24cm3
    Surface Tension: 51.5±3.0 dyne/cm
    Molar Volume: 287.9±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.31E-009  (Modified Grain method)
    Subcooled liquid VP: 1.88E-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):  94.17
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3774.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aliphatic Amines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.63E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.741E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -10.969  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.629
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4728
   Biowin2 (Non-Linear Model)     :   0.8281
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4192  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6193  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2503
   Biowin6 (MITI Non-Linear Model):   0.0101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2359
 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):  2.51E-005 Pa (1.88E-007 mm Hg)
  Log Koa (Koawin est  ): 13.629
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.12 
       Octanol/air (Koa) model:  10.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.812 
       Mackay model           :  0.905 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.5775 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.449 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): 0.859 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  639.9
      Log Koc:  2.806 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.909E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.619  years  
  Kb Half-Life at pH 7:      56.190  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.352 (BCF = 22.49)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  2.63E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.319E+009  hours   (1.8E+008 days)
    Half-Life from Model Lake : 4.711E+010  hours   (1.963E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       1.48e-005       1.53         1000       
   Water     14.7            900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  0.163           8.1e+003     0          
     Persistence Time: 1.7e+003 hr

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