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Search term: MF = 'C_{14}H_{10}N_{2}O_{4}S'
ChemSpider 2D Image | 2-Amino-6-(hydroxymethyl)-8-oxo-4-(2-thienyl)-4,8-dihydropyrano[3,2-b]pyran-3-carbonitrile | C14H10N2O4S

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

  • Molecular FormulaC14H10N2O4S
  • Average mass302.305 Da
  • Monoisotopic mass302.036133 Da
  • ChemSpider ID560153

More details:

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

2-Amino-6-(hydroxymethyl)-8-oxo-4-(2-thienyl)-4,8-dihydropyrano[3,2-b]pyran-3-carbonitril [German] [ACD/IUPAC Name]
2-Amino-6-(hydroxymethyl)-8-oxo-4-(2-thienyl)-4,8-dihydropyrano[3,2-b]pyran-3-carbonitrile [ACD/IUPAC Name]
2-Amino-6-(hydroxyméthyl)-8-oxo-4-(2-thiényl)-4,8-dihydropyrano[3,2-b]pyrane-3-carbonitrile [French] [ACD/IUPAC Name]
2-Amino-6-hydroxymethyl-8-oxo-4-thiophen-2-yl-4,8-dihydro-pyrano[3,2-b]pyran-3-carbonitrile
Pyrano[3,2-b]pyran-3-carbonitrile, 2-amino-4,8-dihydro-6-(hydroxymethyl)-8-oxo-4-(2-thienyl)- [ACD/Index Name]
2-amino-6-(hydroxymethyl)-8-oxo-4-(2-thienyl)-4H-pyrano[3,2-b]pyran-3-carbonitrile
2-amino-6-(hydroxymethyl)-8-oxo-4-(thiophen-2-yl)-4,8-dihydropyrano[3,2-b]pyran-3-carbonitrile
2-amino-6-(hydroxymethyl)-8-oxo-4-(thiophen-2-yl)-4H,8H-pyrano[3,2-b]pyran-3-carbonitrile
2-amino-6-(hydroxymethyl)-8-oxo-4-thiophen-2-yl-4H-pyrano[3,2-b]pyran-3-carbonitrile
625376-15-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AM-807/40328176 [DBID]
BAS 06901015 [DBID]
MLS000033538 [DBID]
SMR000014026 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 694.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 106.9±3.0 kJ/mol
    Flash Point: 374.1±31.5 °C
    Index of Refraction: 1.708
    Molar Refractivity: 74.4±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.51
    ACD/LogD (pH 5.5): 0.81
    ACD/BCF (pH 5.5): 2.44
    ACD/KOC (pH 5.5): 65.96
    ACD/LogD (pH 7.4): 0.81
    ACD/BCF (pH 7.4): 2.45
    ACD/KOC (pH 7.4): 66.15
    Polar Surface Area: 134 Å2
    Polarizability: 29.5±0.5 10-24cm3
    Surface Tension: 82.2±5.0 dyne/cm
    Molar Volume: 190.8±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) =  -1.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.55E-012  (Modified Grain method)
    Subcooled liquid VP: 1.58E-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):  5.617e+005
       log Kow used: -1.09 (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
       Thiophenes
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.08E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.098E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.09  (KowWin est)
  Log Kaw used:  -14.778  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.688
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5900
   Biowin2 (Non-Linear Model)     :   0.2410
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5185  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4089  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2700
   Biowin6 (MITI Non-Linear Model):   0.0280
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1754
 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):  2.11E-008 Pa (1.58E-010 mm Hg)
  Log Koa (Koawin est  ): 13.688
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  142 
       Octanol/air (Koa) model:  12 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.7352 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.005 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: -1.09 (estimated)

 Volatilization from Water:
    Henry LC:  4.08E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.495E+013  hours   (1.04E+012 days)
    Half-Life from Model Lake : 2.722E+014  hours   (1.134E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       4.52e-006       0.964        1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

    Click to predict properties on the Chemicalize site


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