ChemSpider 2D Image | 2-Amino-N,N-diethyl-1,3-benzothiazole-6-carboxamide | C12H15N3OS

2-Amino-N,N-diethyl-1,3-benzothiazole-6-carboxamide

  • Molecular FormulaC12H15N3OS
  • Average mass249.332 Da
  • Monoisotopic mass249.093582 Da
  • ChemSpider ID671697

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

2-Amino-N,N-diethyl-1,3-benzothiazol-6-carboxamid [German] [ACD/IUPAC Name]
2-Amino-N,N-diethyl-1,3-benzothiazole-6-carboxamide [ACD/IUPAC Name]
2-Amino-N,N-diéthyl-1,3-benzothiazole-6-carboxamide [French] [ACD/IUPAC Name]
6-Benzothiazolecarboxamide, 2-amino-N,N-diethyl- [ACD/Index Name]
(2-aminobenzothiazol-6-yl)-N,N-diethylcarboxamide
[333434-07-4]
2-aminobenzo[d]thiazole-6-carboxylic acid diethylamide
2-amino-benzo[d]thiazole-6-carboxylic acid diethylamide
2-Amino-benzothiazole-6-carboxylic acid diethylami
2-Amino-benzothiazole-6-carboxylic acid diethylamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01257121 [DBID]
MFCD01450162 [DBID]
ZINC00246902 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 452.8±37.0 °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: 227.6±26.5 °C
Index of Refraction: 1.658
Molar Refractivity: 72.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.17
ACD/LogD (pH 5.5): 1.12
ACD/BCF (pH 5.5): 4.17
ACD/KOC (pH 5.5): 96.62
ACD/LogD (pH 7.4): 1.12
ACD/BCF (pH 7.4): 4.19
ACD/KOC (pH 7.4): 97.02
Polar Surface Area: 87 Å2
Polarizability: 28.7±0.5 10-24cm3
Surface Tension: 58.5±3.0 dyne/cm
Molar Volume: 196.8±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) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.35E-008  (Modified Grain method)
    Subcooled liquid VP: 2.05E-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):  811.1
       log Kow used: 1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2876.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.62E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.164E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -13.724  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.444
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6052
   Biowin2 (Non-Linear Model)     :   0.5628
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4590  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5851  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0636
   Biowin6 (MITI Non-Linear Model):   0.0229
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4031
 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):  0.000273 Pa (2.05E-006 mm Hg)
  Log Koa (Koawin est  ): 15.444
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.011 
       Octanol/air (Koa) model:  682 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.284 
       Mackay model           :  0.468 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.2599 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.997 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.376 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3231
      Log Koc:  3.509 

 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 = 0.624 (BCF = 4.208)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  4.62E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.001E+012  hours   (8.338E+010 days)
    Half-Life from Model Lake : 2.183E+013  hours   (9.096E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       7.48e-009       3.99         1000       
   Water     28.5            900          1000       
   Soil      71.4            1.8e+003     1000       
   Sediment  0.0835          8.1e+003     0          
     Persistence Time: 1.28e+003 hr




                    

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