ChemSpider 2D Image | Ethyl ({2-[(1,3-benzothiazol-2-ylcarbonyl)amino]-3-thienyl}carbonyl)carbamate | C16H13N3O4S2

Ethyl ({2-[(1,3-benzothiazol-2-ylcarbonyl)amino]-3-thienyl}carbonyl)carbamate

  • Molecular FormulaC16H13N3O4S2
  • Average mass375.422 Da
  • Monoisotopic mass375.034760 Da
  • ChemSpider ID3751191

More details:






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

({2-[(1,3-Benzothiazol-2-ylcarbonyl)amino]-3-thiényl}carbonyl)carbamate d'éthyle [French] [ACD/IUPAC Name]
Carbamic acid, N-[[2-[(2-benzothiazolylcarbonyl)amino]-3-thienyl]carbonyl]-, ethyl ester [ACD/Index Name]
Ethyl ({2-[(1,3-benzothiazol-2-ylcarbonyl)amino]-3-thienyl}carbonyl)carbamate [ACD/IUPAC Name]
Ethyl ({2-[(1,3-Benzothiazol-2-Ylcarbonyl)amino]thiophen-3-Yl}carbonyl)carbamate
Ethyl-({2-[(1,3-benzothiazol-2-ylcarbonyl)amino]-3-thienyl}carbonyl)carbamat [German] [ACD/IUPAC Name]
1W6
864941-32-2 [RN]
ethyl (2-(benzo[d]thiazole-2-carboxamido)thiophene-3-carbonyl)carbamate
ethyl N-[2-(1,3-benzothiazole-2-carbonylamino)thiophene-3-carbonyl]carbamate
MFCD04430653

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

ZINC04275787 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.709
Molar Refractivity: 98.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.47
ACD/LogD (pH 5.5): 3.25
ACD/BCF (pH 5.5): 173.29
ACD/KOC (pH 5.5): 1393.51
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 172.10
ACD/KOC (pH 7.4): 1383.95
Polar Surface Area: 154 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 70.5±3.0 dyne/cm
Molar Volume: 251.4±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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  656.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.04E-015  (Modified Grain method)
    Subcooled liquid VP: 2.37E-012 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):  8.53
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.308 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.57E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.760E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -16.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.899
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7790
   Biowin2 (Non-Linear Model)     :   0.5912
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3153  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5115  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1790
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3580
 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):  3.16E-010 Pa (2.37E-012 mm Hg)
  Log Koa (Koawin est  ): 19.899
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.49E+003 
       Octanol/air (Koa) model:  1.95E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.2762 E-12 cm3/molecule-sec
      Half-Life =     0.585 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.023 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  699
      Log Koc:  2.844 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.658E-001  L/mol-sec
  Kb Half-Life at pH 8:      14.177  days   
  Kb Half-Life at pH 7:     141.769  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.740 (BCF = 54.99)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  4.57E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.482E+015  hours   (1.034E+014 days)
    Half-Life from Model Lake : 2.708E+016  hours   (1.128E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               7.42  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.29  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       2.69e-006       14           1000       
   Water     12.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.411           8.1e+003     0          
     Persistence Time: 1.8e+003 hr




                    

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