Found 286 results

Search term: MF = 'C_{15}H_{11}N_{3}OS_{2}'
ChemSpider 2D Image | N-(3-Cyano-4,5-dimethyl-2-thienyl)-1,3-benzothiazole-2-carboxamide | C15H11N3OS2

N-(3-Cyano-4,5-dimethyl-2-thienyl)-1,3-benzothiazole-2-carboxamide

  • Molecular FormulaC15H11N3OS2
  • Average mass313.397 Da
  • Monoisotopic mass313.034363 Da
  • ChemSpider ID5619369

More details:

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

2-Benzothiazolecarboxamide, N-(3-cyano-4,5-dimethyl-2-thienyl)- [ACD/Index Name]
N-(3-Cyan-4,5-dimethyl-2-thienyl)-1,3-benzothiazol-2-carboxamid [German] [ACD/IUPAC Name]
N-(3-Cyano-4,5-dimethyl-2-thienyl)-1,3-benzothiazole-2-carboxamide [ACD/IUPAC Name]
N-(3-Cyano-4,5-diméthyl-2-thiényl)-1,3-benzothiazole-2-carboxamide [French] [ACD/IUPAC Name]
896301-93-2 [RN]
N-(3-cyano-4,5-dimethylthiophen-2-yl)-1,3-benzothiazole-2-carboxamide
N-(3-cyano-4,5-dimethylthiophen-2-yl)benzo[d]thiazole-2-carboxamide

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

ZINC04570292 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.704
Molar Refractivity: 85.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.44
ACD/LogD (pH 5.5): 3.49
ACD/BCF (pH 5.5): 266.13
ACD/KOC (pH 5.5): 1894.36
ACD/LogD (pH 7.4): 3.49
ACD/BCF (pH 7.4): 262.71
ACD/KOC (pH 7.4): 1870.04
Polar Surface Area: 122 Å2
Polarizability: 33.8±0.5 10-24cm3
Surface Tension: 74.5±5.0 dyne/cm
Molar Volume: 219.6±5.0 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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.08E-011  (Modified Grain method)
    Subcooled liquid VP: 3.28E-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):  0.7521
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2952 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.42E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.140E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -13.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.184
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2248
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2203  (months      )
   Biowin4 (Primary Survey Model) :   3.3988  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0939
   Biowin6 (MITI Non-Linear Model):   0.0133
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8571
 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):  4.37E-007 Pa (3.28E-009 mm Hg)
  Log Koa (Koawin est  ): 18.184
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.86 
       Octanol/air (Koa) model:  3.75E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.9451 E-12 cm3/molecule-sec
      Half-Life =     0.261 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.135 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1962
      Log Koc:  3.293 

 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 = 2.789 (BCF = 614.8)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  5.42E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.912E+012  hours   (7.968E+010 days)
    Half-Life from Model Lake : 2.086E+013  hours   (8.692E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              57.60  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.07  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       9.79e-007       6.27         1000       
   Water     7.61            1.44e+003    1000       
   Soil      84.3            2.88e+003    1000       
   Sediment  8.05            1.3e+004     0          
     Persistence Time: 3.11e+003 hr

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