ChemSpider 2D Image | 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thiazolamine | C11H10N2O2S

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thiazolamine

  • Molecular FormulaC11H10N2O2S
  • Average mass234.274 Da
  • Monoisotopic mass234.046295 Da
  • ChemSpider ID535733

More details:

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

105362-06-9 [RN]
2-Thiazolamine, 4-(2,3-dihydro-1,4-benzodioxin-6-yl)- [ACD/Index Name]
4-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-amin [German] [ACD/IUPAC Name]
4-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-amine [ACD/IUPAC Name]
4-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-amine [French] [ACD/IUPAC Name]
4-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-ylamine
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-thiazolamine
4-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-thiazol-2-yl amine
MFCD00807205 [MDL number]
[105362-06-9] [RN]
More...

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

BAS 03242546 [DBID]
IFLab1_001101 [DBID]
MFCD06800570 [DBID]
TimTec1_001424 [DBID]
ZERO/004658 [DBID]
ZINC04992573 [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: 444.8±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.3±3.0 kJ/mol
Flash Point: 222.8±28.4 °C
Index of Refraction: 1.661
Molar Refractivity: 62.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.55
ACD/LogD (pH 5.5): 1.51
ACD/BCF (pH 5.5): 8.21
ACD/KOC (pH 5.5): 154.46
ACD/LogD (pH 7.4): 1.54
ACD/BCF (pH 7.4): 8.71
ACD/KOC (pH 7.4): 163.78
Polar Surface Area: 86 Å2
Polarizability: 24.7±0.5 10-24cm3
Surface Tension: 65.2±3.0 dyne/cm
Molar Volume: 168.6±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) =  1.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-006  (Modified Grain method)
    Subcooled liquid VP: 2.67E-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):  2448
       log Kow used: 1.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6926e+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 :   2.11E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.637E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.25  (KowWin est)
  Log Kaw used:  -10.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.314
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2925
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5292  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3819  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0733
   Biowin6 (MITI Non-Linear Model):   0.0067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5123
 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):  0.00356 Pa (2.67E-005 mm Hg)
  Log Koa (Koawin est  ): 11.314
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000843 
       Octanol/air (Koa) model:  0.0506 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0295 
       Mackay model           :  0.0632 
       Octanol/air (Koa) model:  0.802 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 287.7598 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.762 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): 0.0463 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.29
      Log Koc:  1.262 

 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 = 0.266 (BCF = 1.845)
       log Kow used: 1.25 (estimated)

 Volatilization from Water:
    Henry LC:  2.11E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.247E+008  hours   (1.77E+007 days)
    Half-Life from Model Lake : 4.633E+009  hours   (1.93E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       2.69e-005       0.612        1000       
   Water     37.3            900          1000       
   Soil      62.6            1.8e+003     1000       
   Sediment  0.0843          8.1e+003     0          
     Persistence Time: 1.11e+003 hr

Click to predict properties on the Chemicalize site


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