ChemSpider 2D Image | 2-Amino-4-(2,3-dimethoxyphenyl)-6-(hydroxymethyl)-8-oxo-4,8-dihydropyrano[3,2-b]pyran-3-carbonitrile | C18H16N2O6

2-Amino-4-(2,3-dimethoxyphenyl)-6-(hydroxymethyl)-8-oxo-4,8-dihydropyrano[3,2-b]pyran-3-carbonitrile

  • Molecular FormulaC18H16N2O6
  • Average mass356.329 Da
  • Monoisotopic mass356.100830 Da
  • ChemSpider ID580019

More details:

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

2-Amino-4-(2,3-dimethoxyphenyl)-6-(hydroxymethyl)-8-oxo-4,8-dihydropyrano[3,2-b]pyran-3-carbonitril [German] [ACD/IUPAC Name]
2-Amino-4-(2,3-dimethoxyphenyl)-6-(hydroxymethyl)-8-oxo-4,8-dihydropyrano[3,2-b]pyran-3-carbonitrile [ACD/IUPAC Name]
2-Amino-4-(2,3-diméthoxyphényl)-6-(hydroxyméthyl)-8-oxo-4,8-dihydropyrano[3,2-b]pyrane-3-carbonitrile [French] [ACD/IUPAC Name]
Pyrano[3,2-b]pyran-3-carbonitrile, 2-amino-4-(2,3-dimethoxyphenyl)-4,8-dihydro-6-(hydroxymethyl)-8-oxo- [ACD/Index Name]
2-amino-4-(2,3-dimethoxyphenyl)-6-(hydroxymethyl)-8-oxo-4H,8H-pyrano[3,2-b]pyran-3-carbonitrile
2-amino-4-(2,3-dimethoxyphenyl)-6-(hydroxymethyl)-8-oxo-4H-pyrano[3,2-b]pyran-3-carbonitrile
2-Amino-4-(2,3-dimethoxy-phenyl)-6-hydroxymethyl-8-oxo-4,8-dihydro-pyrano[3,2-b]pyran-3-carbonitrile
674805-35-7 [RN]
AC1LDG8K
AGN-PC-0JUN89
More...

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

A3357/0142511 [DBID]
AM-807/41928785 [DBID]
MLS000039642 [DBID]
SMR000035206 [DBID]
ZINC01444272 [DBID]
ZINC01444273 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 673.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 104.0±3.0 kJ/mol
    Flash Point: 361.4±31.5 °C
    Index of Refraction: 1.649
    Molar Refractivity: 89.0±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.57
    ACD/LogD (pH 5.5): 0.67
    ACD/BCF (pH 5.5): 1.91
    ACD/KOC (pH 5.5): 55.24
    ACD/LogD (pH 7.4): 0.67
    ACD/BCF (pH 7.4): 1.92
    ACD/KOC (pH 7.4): 55.43
    Polar Surface Area: 124 Å2
    Polarizability: 35.3±0.5 10-24cm3
    Surface Tension: 70.2±5.0 dyne/cm
    Molar Volume: 244.2±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) =  -0.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.75E-014  (Modified Grain method)
    Subcooled liquid VP: 8.28E-012 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):  1.413e+005
       log Kow used: -0.77 (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:
       Aliphatic Amines
       Allylic/Vinyl Nitriles
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.576E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.77  (KowWin est)
  Log Kaw used:  -16.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.349
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8281
   Biowin2 (Non-Linear Model)     :   0.9297
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2828  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4852  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5006
   Biowin6 (MITI Non-Linear Model):   0.0814
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0214
 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):  1.1E-009 Pa (8.28E-012 mm Hg)
  Log Koa (Koawin est  ): 15.349
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.72E+003 
       Octanol/air (Koa) model:  548 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 223.1138 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.575 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.844375 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.853 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (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]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.942E+014  hours   (2.476E+013 days)
    Half-Life from Model Lake : 6.482E+015  hours   (2.701E+014 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       4.31e-006       0.71         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

    Click to predict properties on the Chemicalize site


    Advertisement