ChemSpider 2D Image | 5-(2,3-Dihydro-1,4-benzodioxin-6-yl)-6H-1,3,4-thiadiazin-2-amine | C11H11N3O2S

5-(2,3-Dihydro-1,4-benzodioxin-6-yl)-6H-1,3,4-thiadiazin-2-amine

  • Molecular FormulaC11H11N3O2S
  • Average mass249.289 Da
  • Monoisotopic mass249.057190 Da
  • ChemSpider ID4143032

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

5-(2,3-Dihydro-1,4-benzodioxin-6-yl)-6H-1,3,4-thiadiazin-2-amin [German] [ACD/IUPAC Name]
5-(2,3-Dihydro-1,4-benzodioxin-6-yl)-6H-1,3,4-thiadiazin-2-amine [ACD/IUPAC Name]
5-(2,3-Dihydro-1,4-benzodioxin-6-yl)-6H-1,3,4-thiadiazin-2-amine [French] [ACD/IUPAC Name]
5-(2,3-Dihydrobenzo[b][1,4]dioxin-6-yl)-6H-1,3,4-thiadiazin-2-amine
6H-1,3,4-Thiadiazin-2-amine, 5-(2,3-dihydro-1,4-benzodioxin-6-yl)- [ACD/Index Name]
796106-57-5 [RN]
1,3,4-thiadiazin-2-amine
5-(2,3-Dihydro-1,4-benzodioxin-6-yl)-6H-
5-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-6H-[1,3,4]thiadiazin-2-ylamine
5-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-6H-1,3,4-thiadiazine-2-ylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 12543203 [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: 430.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.6±3.0 kJ/mol
Flash Point: 214.0±31.5 °C
Index of Refraction: 1.748
Molar Refractivity: 64.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.43
ACD/LogD (pH 5.5): -0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.74
ACD/LogD (pH 7.4): 1.09
ACD/BCF (pH 7.4): 3.69
ACD/KOC (pH 7.4): 81.16
Polar Surface Area: 95 Å2
Polarizability: 25.5±0.5 10-24cm3
Surface Tension: 65.5±7.0 dyne/cm
Molar Volume: 157.9±7.0 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) =  1.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.43E-007  (Modified Grain method)
    Subcooled liquid VP: 1.78E-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):  1076
       log Kow used: 1.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  79036 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.265E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.58  (KowWin est)
  Log Kaw used:  -9.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.912
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0659
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6309  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4686  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0512
   Biowin6 (MITI Non-Linear Model):   0.0165
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2590
 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):  0.00237 Pa (1.78E-005 mm Hg)
  Log Koa (Koawin est  ): 10.912
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00126 
       Octanol/air (Koa) model:  0.02 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0437 
       Mackay model           :  0.0918 
       Octanol/air (Koa) model:  0.616 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 317.2642 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.273 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.185000 E-17 cm3/molecule-sec
      Half-Life =     0.221 Days (at 7E11 mol/cm3)
      Half-Life =      5.305 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0678 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  151.7
      Log Koc:  2.181 

 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 = 0.514 (BCF = 3.265)
       log Kow used: 1.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.109E+007  hours   (3.379E+006 days)
    Half-Life from Model Lake : 8.846E+008  hours   (3.686E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.000134        0.702        1000       
   Water     31.3            900          1000       
   Soil      68.6            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.22e+003 hr

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