ChemSpider 2D Image | N-(5,5-Dimethyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-2-amine | C12H13N3S2

N-(5,5-Dimethyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-2-amine

  • Molecular FormulaC12H13N3S2
  • Average mass263.382 Da
  • Monoisotopic mass263.055084 Da
  • ChemSpider ID814422

More details:






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

2-Benzothiazolamine, N-(4,5-dihydro-5,5-dimethyl-2-thiazolyl)- [ACD/Index Name]
N-(5,5-Dimethyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-2-amin [German] [ACD/IUPAC Name]
N-(5,5-Dimethyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-2-amine [ACD/IUPAC Name]
N-(5,5-Diméthyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-2-amine [French] [ACD/IUPAC Name]
1,3-benzothiazol-2-yl-(5,5-dimethyl-2-thiazolin-2-yl)amine

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

MLS000066120 [DBID]
SDCCGMLS-0039317.P002 [DBID]
SMR000079664 [DBID]
ZINC00528510 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 400.4±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.1±3.0 kJ/mol
Flash Point: 196.0±24.0 °C
Index of Refraction: 1.736
Molar Refractivity: 75.1±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.92
ACD/LogD (pH 5.5): 2.97
ACD/BCF (pH 5.5): 90.13
ACD/KOC (pH 5.5): 718.80
ACD/LogD (pH 7.4): 3.26
ACD/BCF (pH 7.4): 176.26
ACD/KOC (pH 7.4): 1405.63
Polar Surface Area: 91 Å2
Polarizability: 29.8±0.5 10-24cm3
Surface Tension: 55.9±7.0 dyne/cm
Molar Volume: 187.1±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) =  3.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.42E-007  (Modified Grain method)
    Subcooled liquid VP: 9.4E-006 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):  8.002
       log Kow used: 3.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44.844 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.481E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.98  (KowWin est)
  Log Kaw used:  -11.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.170
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2045
   Biowin2 (Non-Linear Model)     :   0.0126
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2701  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2059  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1081
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4368
 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):  0.00125 Pa (9.4E-006 mm Hg)
  Log Koa (Koawin est  ): 15.170
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00239 
       Octanol/air (Koa) model:  363 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0796 
       Mackay model           :  0.161 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 155.9131 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.823 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.12 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.582E+004
      Log Koc:  4.818 

 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 = 2.362 (BCF = 230.1)
       log Kow used: 3.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.014E+009  hours   (2.506E+008 days)
    Half-Life from Model Lake :  6.56E+010  hours   (2.734E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              29.16  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.84  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       1.27e-006       1.65         1000       
   Water     11              900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  2.47            8.1e+003     0          
     Persistence Time: 1.89e+003 hr




                    

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