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Search term: 80756-85-0 (Found by approved synonym)
ChemSpider 2D Image | S-2-Benzothiazolyl 2-amino-a-(methoxyimino)-4-thiazolethiolacetate | C13H10N4O2S3

S-2-Benzothiazolyl 2-amino-a-(methoxyimino)-4-thiazolethiolacetate

  • Molecular FormulaC13H10N4O2S3
  • Average mass350.439 Da
  • Monoisotopic mass349.996582 Da
  • ChemSpider ID4642899

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-(2-Amino-1,3-thiazol-4-yl)(méthoxyimino)éthanethioate de S-1,3-benzothiazol-2-yle [French] [ACD/IUPAC Name]
(Z)-S-2-Benzothiazolyl 2-amino-α-(methoxyimino)-4-thiazolethiolacetate
(Z)-S-2-benzothiazolyl-2-amino-?-(methoxyimino)-4-thiazolethiolacetate
279-540-6 [EINECS]
4-Thiazoleethanethioic acid, 2-amino-α-(methoxyimino)-, S-2-benzothiazolyl ester, (αZ)- [ACD/Index Name]
80756-85-0 [RN]
S-1,3-Benzothiazol-2-yl (2Z)-(2-amino-1,3-thiazol-4-yl)(methoxyimino)ethanethioate [ACD/IUPAC Name]
S-1,3-Benzothiazol-2-yl-(2Z)-(2-amino-1,3-thiazol-4-yl)(methoxyimino)ethanthioat [German] [ACD/IUPAC Name]
S-2-Benzothiazolyl 2-amino-a-(methoxyimino)-4-thiazolethiolacetate
S-2-BENZOTHIAZOLYL-2-AMINO-α-(METHOXYIMINO)-4-THIAZOLETHIOLACETATE, (Z)-
More...

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

96SMK1EX8X [DBID]
CCRIS 4693 [DBID]
UNII:96SMK1EX8X [DBID]
UNII-96SMK1EX8X [DBID]
ZINC02149439 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Safety:

      H302+H312+H332 W&J PharmaChem, Inc. [203371]
      P302+P352+P304+P312+P503+P351+P338+P403+P235+P280+P260 W&J PharmaChem, Inc. [203371]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 563.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.6±3.0 kJ/mol
Flash Point: 294.4±27.9 °C
Index of Refraction: 1.800
Molar Refractivity: 91.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 2.92
ACD/BCF (pH 5.5): 98.31
ACD/KOC (pH 5.5): 928.75
ACD/LogD (pH 7.4): 2.92
ACD/BCF (pH 7.4): 98.31
ACD/KOC (pH 7.4): 928.79
Polar Surface Area: 172 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 72.7±7.0 dyne/cm
Molar Volume: 213.7±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) =  4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.44E-011  (Modified Grain method)
    Subcooled liquid VP: 7.22E-009 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):  1.134
       log Kow used: 4.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72.924 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.74E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.212E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.37  (KowWin est)
  Log Kaw used:  -15.560  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.930
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3470
   Biowin2 (Non-Linear Model)     :   0.0203
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2898  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2338  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4466
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0015
 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):  9.63E-007 Pa (7.22E-009 mm Hg)
  Log Koa (Koawin est  ): 19.930
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.12 
       Octanol/air (Koa) model:  2.09E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.4842 E-12 cm3/molecule-sec
      Half-Life =     1.020 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.242 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.086E+004
      Log Koc:  4.319 

 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 = 2.667 (BCF = 465)
       log Kow used: 4.37 (estimated)

 Volatilization from Water:
    Henry LC:  6.74E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.626E+014  hours   (6.776E+012 days)
    Half-Life from Model Lake : 1.774E+015  hours   (7.391E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              49.06  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    48.59  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       8.57e-009       24.5         1000       
   Water     10.3            900          1000       
   Soil      83.9            1.8e+003     1000       
   Sediment  5.75            8.1e+003     0          
     Persistence Time: 1.95e+003 hr

Click to predict properties on the Chemicalize site


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