ChemSpider 2D Image | 2-Amino-4-(2,5-dimethoxyphenyl)-5-oxo-4H,5H-thiochromeno[4,3-b]pyran-3-carbonitrile | C21H16N2O4S

2-Amino-4-(2,5-dimethoxyphenyl)-5-oxo-4H,5H-thiochromeno[4,3-b]pyran-3-carbonitrile

  • Molecular FormulaC21H16N2O4S
  • Average mass392.428 Da
  • Monoisotopic mass392.083069 Da
  • ChemSpider ID4455431

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

2-Amino-4-(2,5-dimethoxyphenyl)-5-oxo-4H,5H-thiochromeno[4,3-b]pyran-3-carbonitril [German] [ACD/IUPAC Name]
2-Amino-4-(2,5-dimethoxyphenyl)-5-oxo-4H,5H-thiochromeno[4,3-b]pyran-3-carbonitrile [ACD/IUPAC Name]
2-Amino-4-(2,5-diméthoxyphényl)-5-oxo-4H,5H-thiochroméno[4,3-b]pyrane-3-carbonitrile [French] [ACD/IUPAC Name]
4H,5H-[1]Benzothiopyrano[4,3-b]pyran-3-carbonitrile, 2-amino-4-(2,5-dimethoxyphenyl)-5-oxo- [ACD/Index Name]
(4R)-2-amino-4-(2,5-dimethoxyphenyl)-5-oxo-4H-thiochromeno[4,3-b]pyran-3-carbonitrile
2-amino-4-(2,5-dimethoxyphenyl)-5-oxo-4H-benzo[e]pyrano[3,2-c]thiin-3-carbonitrile
2-amino-4-(2,5-dimethoxyphenyl)-5-oxo-4H-thiochromeno[4,3-b]pyran-3-carbonitrile
3-Amino-1-(2,5-dimethoxy-phenyl)-10-oxo-1H,10H-4-oxa-9-thia-phenanthrene-2-carbonitrile
704875-65-0 [RN]
AC1NRMDP
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3695/0156818 [DBID]
AM-807/42859893 [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: 637.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.2±3.0 kJ/mol
    Flash Point: 339.3±31.5 °C
    Index of Refraction: 1.700
    Molar Refractivity: 104.8±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.18
    ACD/LogD (pH 5.5): 3.30
    ACD/BCF (pH 5.5): 189.04
    ACD/KOC (pH 5.5): 1482.24
    ACD/LogD (pH 7.4): 3.30
    ACD/BCF (pH 7.4): 189.41
    ACD/KOC (pH 7.4): 1485.18
    Polar Surface Area: 120 Å2
    Polarizability: 41.6±0.5 10-24cm3
    Surface Tension: 71.8±5.0 dyne/cm
    Molar Volume: 271.3±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) =  2.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.71E-012  (Modified Grain method)
    Subcooled liquid VP: 6.17E-010 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):  70.96
       log Kow used: 2.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  589.2 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 :   1.82E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.972E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (KowWin est)
  Log Kaw used:  -13.128  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.968
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9927
   Biowin2 (Non-Linear Model)     :   0.9921
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0742  (months      )
   Biowin4 (Primary Survey Model) :   3.3356  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0901
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2036
 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):  8.23E-008 Pa (6.17E-010 mm Hg)
  Log Koa (Koawin est  ): 15.968
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  36.5 
       Octanol/air (Koa) model:  2.28E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.9438 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.070 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.706875 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.007 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1179
      Log Koc:  3.072 

 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 = 1.486 (BCF = 30.64)
       log Kow used: 2.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.82E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.373E+011  hours   (2.655E+010 days)
    Half-Life from Model Lake : 6.952E+012  hours   (2.897E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.54  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.42  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       2.23e-005       1.04         1000       
   Water     11.6            1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  0.201           1.3e+004     0          
     Persistence Time: 2.6e+003 hr

    Click to predict properties on the Chemicalize site


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