ChemSpider 2D Image | 2-Amino-4-(2,4-dimethoxyphenyl)-4H-[1]benzothieno[3,2-b]pyran-3-carbonitrile | C20H16N2O3S

2-Amino-4-(2,4-dimethoxyphenyl)-4H-[1]benzothieno[3,2-b]pyran-3-carbonitrile

  • Molecular FormulaC20H16N2O3S
  • Average mass364.418 Da
  • Monoisotopic mass364.088165 Da
  • ChemSpider ID2150067

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

2-Amino-4-(2,4-dimethoxyphenyl)-4H-[1]benzothieno[3,2-b]pyran-3-carbonitril [German] [ACD/IUPAC Name]
2-Amino-4-(2,4-dimethoxyphenyl)-4H-[1]benzothieno[3,2-b]pyran-3-carbonitrile [ACD/IUPAC Name]
2-Amino-4-(2,4-diméthoxyphényl)-4H-[1]benzothiéno[3,2-b]pyrane-3-carbonitrile [French] [ACD/IUPAC Name]
2-Amino-4-(2,4-dimethoxy-phenyl)-4H-benzo[4,5]thieno[3,2-b]pyran-3-carbonitrile
4H-[1]Benzothieno[3,2-b]pyran-3-carbonitrile, 2-amino-4-(2,4-dimethoxyphenyl)- [ACD/Index Name]
(4R)-2-amino-4-(2,4-dimethoxyphenyl)-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile
2-amino-4-(2,4-dimethoxyphenyl)-4H-[1]benzothiolo[3,2-b]pyran-3-carbonitrile
2-amino-4-(2,4-dimethoxyphenyl)-4H-benzo[b]thiopheno[3,2-b]pyran-3-carbonitrile
342595-15-7 [RN]
5893-58-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-848/37236004 [DBID]
BAS 02055903 [DBID]
BIM-0036192.P001 [DBID]
CBMicro_036249 [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: 586.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.5±3.0 kJ/mol
    Flash Point: 308.2±30.1 °C
    Index of Refraction: 1.702
    Molar Refractivity: 101.1±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.92
    ACD/LogD (pH 5.5): 4.39
    ACD/BCF (pH 5.5): 1267.96
    ACD/KOC (pH 5.5): 5786.80
    ACD/LogD (pH 7.4): 4.39
    ACD/BCF (pH 7.4): 1271.66
    ACD/KOC (pH 7.4): 5803.69
    Polar Surface Area: 106 Å2
    Polarizability: 40.1±0.5 10-24cm3
    Surface Tension: 68.4±5.0 dyne/cm
    Molar Volume: 261.1±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):  519.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.14E-011  (Modified Grain method)
    Subcooled liquid VP: 9.01E-009 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):  105.4
       log Kow used: 2.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  140.96 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.248E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (KowWin est)
  Log Kaw used:  -11.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.142
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0060
   Biowin2 (Non-Linear Model)     :   0.9947
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1361  (months      )
   Biowin4 (Primary Survey Model) :   3.3760  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1735
   Biowin6 (MITI Non-Linear Model):   0.0126
 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):  1.2E-006 Pa (9.01E-009 mm Hg)
  Log Koa (Koawin est  ): 14.142
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.5 
       Octanol/air (Koa) model:  34 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 345.1592 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.312 Min
   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): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6129
      Log Koc:  3.787 

 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:  1.22E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.161E+009  hours   (3.817E+008 days)
    Half-Life from Model Lake : 9.994E+010  hours   (4.164E+009 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       9.2e-005        0.543        1000       
   Water     11.6            1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  0.202           1.3e+004     0          
     Persistence Time: 2.59e+003 hr

    Click to predict properties on the Chemicalize site


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