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

Molecular FormulaC₁₈H₁₆N₂O₅
Average mass340.330 Da
Monoisotopic mass340.105927 Da
ChemSpider ID465557

More details:

Names and Synonyms
Database ID(s)

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

4H-Pyran-3-carboxylic acid, 6-amino-4-(1,3-benzodioxol-5-yl)-5-cyano-2-methyl-, 2-propen-1-yl ester [ACD/Index Name]

6-Amino-4-(1,3-benzodioxol-5-yl)-5-cyano-2-méthyl-4H-pyrane-3-carboxylate d'allyle [French] [ACD/IUPAC Name]

Allyl 6-amino-4-(1,3-benzodioxol-5-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate [ACD/IUPAC Name]

Allyl-6-amino-4-(1,3-benzodioxol-5-yl)-5-cyan-2-methyl-4H-pyran-3-carboxylat [German] [ACD/IUPAC Name]

4H-Pyrane-3-carboxylic acid, 6-amino-5-cyano-4-(3,4-methylenedioxyphenyl)-2-methyl-, allyl ester

6-Amino-4-benzo[1,3]dioxol-5-yl-5-cyano-2-methyl-4H-pyran-3-carboxylic acid allyl ester

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

prop-2-enyl 4-(2H-benzo[3,4-d]1,3-dioxolen-5-yl)-6-amino-5-cyano-2-methyl-4H-pyran-3-carboxylate

PROP-2-ENYL 6-AMINO-4-(1,3-BENZODIOXOL-5-YL)-5-CYANO-2-METHYL-4H-PYRAN-3-CARBOXYLATE

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

A1884/0079243 [DBID]

ChemDiv1_017811 [DBID]

MLS000085737 [DBID]

SMR000020866 [DBID]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

Gas Chromatography
- Retention Index (Kovats):
  
  2854 (estimated with error: 89) NIST Spectra mainlib_265592

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

Density:	1.4±0.1 g/cm³
Boiling Point:	557.7±50.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization:	84.0±3.0 kJ/mol
Flash Point:	291.1±30.1 °C
Index of Refraction:	1.621
Molar Refractivity:	87.5±0.4 cm³
#H bond acceptors:	7
#H bond donors:	2
#Freely Rotating Bonds:	6
#Rule of 5 Violations:	0

ACD/LogP:	2.17
ACD/LogD (pH 5.5):	2.18
ACD/BCF (pH 5.5):	26.92
ACD/KOC (pH 5.5):	367.25
ACD/LogD (pH 7.4):	2.18
ACD/BCF (pH 7.4):	26.97
ACD/KOC (pH 7.4):	367.96
Polar Surface Area:	104 Å²
Polarizability:	34.7±0.5 10^-24cm³
Surface Tension:	60.7±5.0 dyne/cm
Molar Volume:	248.9±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) =  0.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-009  (Modified Grain method)
    Subcooled liquid VP: 9.99E-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):  7096
       log Kow used: 0.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.9977e+005 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 :   1.38E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.456E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.87  (KowWin est)
  Log Kaw used:  -9.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.119
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1784
   Biowin2 (Non-Linear Model)     :   0.0929
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5033  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5345  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2719
   Biowin6 (MITI Non-Linear Model):   0.0110
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1618
 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-005 Pa (9.99E-008 mm Hg)
  Log Koa (Koawin est  ): 10.119
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.225 
       Octanol/air (Koa) model:  0.00323 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.891 
       Mackay model           :  0.947 
       Octanol/air (Koa) model:  0.205 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 373.7060 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.607 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    18.290625 E-17 cm3/molecule-sec
      Half-Life =     0.063 Days (at 7E11 mol/cm3)
      Half-Life =      1.504 Hrs
   Fraction sorbed to airborne particulates (phi): 0.919 (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 :  5.607E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.917  years  
  Kb Half-Life at pH 7:      39.173  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.827E+007  hours   (3.261E+006 days)
    Half-Life from Model Lake : 8.538E+008  hours   (3.558E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.00219         0.471        1000       
   Water     42.4            900          1000       
   Soil      57.5            1.8e+003     1000       
   Sediment  0.0874          8.1e+003     0          
     Persistence Time: 996 hr

Click to predict properties on the Chemicalize site

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

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