ChemSpider 2D Image | 4-(3,4-dihydro-2H-benzo[b][1,4]dioxepin-7-yl)thiazol-2-amine | C12H12N2O2S

4-(3,4-dihydro-2H-benzo[b][1,4]dioxepin-7-yl)thiazol-2-amine

  • Molecular FormulaC12H12N2O2S
  • Average mass248.301 Da
  • Monoisotopic mass248.061951 Da
  • ChemSpider ID2017110

More details:

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

2-Thiazolamine, 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)- [ACD/Index Name]
306935-51-3 [RN]
4-(3,4-Dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amin [German] [ACD/IUPAC Name]
4-(3,4-Dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-amine [ACD/IUPAC Name]
4-(3,4-Dihydro-2H-1,5-benzodioxépin-7-yl)-1,3-thiazol-2-amine [French] [ACD/IUPAC Name]
4-(3,4-dihydro-2H-benzo[b][1,4]dioxepin-7-yl)thiazol-2-amine
2-Amino-4-(3,4-trimethylenedioxyphenyl)thiazole
4-(2H,3H,4H-benzo[b]1,4-dioxepin-7-yl)-1,3-thiazole-2-ylamine
4-(3,4-Dihydro-2H-benzo[b][1,4]dioxepin-7-yl)-thiazol-2-ylamine
MFCD02180389 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 07731732 [DBID]
ZINC02577942 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 452.8±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.2±3.0 kJ/mol
    Flash Point: 227.7±25.7 °C
    Index of Refraction: 1.638
    Molar Refractivity: 66.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.95
    ACD/LogD (pH 5.5): 1.86
    ACD/BCF (pH 5.5): 15.05
    ACD/KOC (pH 5.5): 238.31
    ACD/LogD (pH 7.4): 1.89
    ACD/BCF (pH 7.4): 15.96
    ACD/KOC (pH 7.4): 252.70
    Polar Surface Area: 86 Å2
    Polarizability: 26.5±0.5 10-24cm3
    Surface Tension: 60.3±3.0 dyne/cm
    Molar Volume: 186.4±3.0 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) =  1.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.29E-007  (Modified Grain method)
    Subcooled liquid VP: 1.32E-005 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):  780.9
       log Kow used: 1.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3323e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.80E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.213E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.75  (KowWin est)
  Log Kaw used:  -9.941  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.691
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2991
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4982  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3616  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0953
   Biowin6 (MITI Non-Linear Model):   0.0057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6323
 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):  0.00176 Pa (1.32E-005 mm Hg)
  Log Koa (Koawin est  ): 11.691
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0017 
       Octanol/air (Koa) model:  0.121 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.058 
       Mackay model           :  0.12 
       Octanol/air (Koa) model:  0.906 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 289.7212 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.581 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.095000 E-17 cm3/molecule-sec
      Half-Life =     0.081 Days (at 7E11 mol/cm3)
      Half-Life =      1.951 Hrs
   Fraction sorbed to airborne particulates (phi): 0.089 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  33.74
      Log Koc:  1.528 

 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 = 0.644 (BCF = 4.407)
       log Kow used: 1.75 (estimated)

 Volatilization from Water:
    Henry LC:  2.8E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.295E+008  hours   (1.373E+007 days)
    Half-Life from Model Lake : 3.594E+009  hours   (1.498E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       3.17e-005       0.609        1000       
   Water     27.9            900          1000       
   Soil      72              1.8e+003     1000       
   Sediment  0.0838          8.1e+003     0          
     Persistence Time: 1.3e+003 hr

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