ChemSpider 2D Image | 2-Methoxyethyl 6-amino-4-(1,3-benzodioxol-5-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate | C18H18N2O6

2-Methoxyethyl 6-amino-4-(1,3-benzodioxol-5-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate

  • Molecular FormulaC18H18N2O6
  • Average mass358.345 Da
  • Monoisotopic mass358.116486 Da
  • ChemSpider ID2140149

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

2-Methoxyethyl 6-amino-4-(1,3-benzodioxol-5-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate [ACD/IUPAC Name]
2-Methoxyethyl-6-amino-4-(1,3-benzodioxol-5-yl)-5-cyan-2-methyl-4H-pyran-3-carboxylat [German] [ACD/IUPAC Name]
4H-Pyran-3-carboxylic acid, 6-amino-4-(1,3-benzodioxol-5-yl)-5-cyano-2-methyl-, 2-methoxyethyl ester [ACD/Index Name]
6-amino-4-(1,3-benzodioxol-5-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylic acid 2-methoxyethyl ester
6-Amino-4-(1,3-benzodioxol-5-yl)-5-cyano-2-méthyl-4H-pyrane-3-carboxylate de 2-méthoxyéthyle [French] [ACD/IUPAC Name]
2-Methoxyethyl (4S)-6-amino-4-(1,3-benzodioxol-5-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate [ACD/IUPAC Name]
2-methoxyethyl 6-amino-4-(benzo[d][1,3]dioxol-5-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
314046-89-4 [RN]
6-Amino-4-benzo[1,3]dioxol-5-yl-5-cyano-2-methyl-4H-pyran-3-carboxylic acid 2-methoxy-ethyl ester
AC1MF2DC
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AH-034/11650404 [DBID]
BAS 00751694 [DBID]
MLS000108127 [DBID]
SMR000104089 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 571.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.7±3.0 kJ/mol
    Flash Point: 299.6±30.1 °C
    Index of Refraction: 1.605
    Molar Refractivity: 89.5±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.12
    ACD/LogD (pH 5.5): 1.26
    ACD/BCF (pH 5.5): 5.37
    ACD/KOC (pH 5.5): 115.81
    ACD/LogD (pH 7.4): 1.26
    ACD/BCF (pH 7.4): 5.38
    ACD/KOC (pH 7.4): 116.02
    Polar Surface Area: 113 Å2
    Polarizability: 35.5±0.5 10-24cm3
    Surface Tension: 61.1±5.0 dyne/cm
    Molar Volume: 259.7±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) =  -0.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.39E-010  (Modified Grain method)
    Subcooled liquid VP: 4.73E-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):  5e+004
       log Kow used: -0.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.083E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.25  (KowWin est)
  Log Kaw used:  -11.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.926
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1775
   Biowin2 (Non-Linear Model)     :   0.0026
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4548  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4988  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2510
   Biowin6 (MITI Non-Linear Model):   0.0085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2521
 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):  6.31E-006 Pa (4.73E-008 mm Hg)
  Log Koa (Koawin est  ): 10.926
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.476 
       Octanol/air (Koa) model:  0.0207 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.945 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  0.624 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 355.5871 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.657 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    17.090624 E-17 cm3/molecule-sec
      Half-Life =     0.067 Days (at 7E11 mol/cm3)
      Half-Life =      1.609 Hrs
   Fraction sorbed to airborne particulates (phi): 0.96 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.257E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.159  years  
  Kb Half-Life at pH 7:      51.593  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   6.8E+009  hours   (2.833E+008 days)
    Half-Life from Model Lake : 7.418E+010  hours   (3.091E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       6.07e-005       0.498        1000       
   Water     46.1            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 977 hr

    Click to predict properties on the Chemicalize site


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