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Search term: MF = 'C_{20}H_{15}N_{3}O_{5}S'
ChemSpider 2D Image | 2-(1,3-Benzothiazol-2-ylamino)-2-oxoethyl 4-(2,5-dioxo-1-pyrrolidinyl)benzoate | C20H15N3O5S

2-(1,3-Benzothiazol-2-ylamino)-2-oxoethyl 4-(2,5-dioxo-1-pyrrolidinyl)benzoate

  • Molecular FormulaC20H15N3O5S
  • Average mass409.415 Da
  • Monoisotopic mass409.073242 Da
  • ChemSpider ID1245957

More details:

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

2-(1,3-Benzothiazol-2-ylamino)-2-oxoethyl 4-(2,5-dioxo-1-pyrrolidinyl)benzoate [ACD/IUPAC Name]
2-(1,3-Benzothiazol-2-ylamino)-2-oxoethyl-4-(2,5-dioxo-1-pyrrolidinyl)benzoat [German] [ACD/IUPAC Name]
4-(2,5-Dioxo-1-pyrrolidinyl)benzoate de 2-(1,3-benzothiazol-2-ylamino)-2-oxoéthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-(2,5-dioxo-1-pyrrolidinyl)-, 2-(2-benzothiazolylamino)-2-oxoethyl ester [ACD/Index Name]
(N-benzothiazol-2-ylcarbamoyl)methyl 4-(2,5-dioxoazolidinyl)benzoate
2-(1,3-benzothiazol-2-ylamino)-2-oxoethyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate

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

A1192/0054983 [DBID]
EU-0017909 [DBID]
ZINC01435766 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.723
Molar Refractivity: 106.7±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.73
ACD/LogD (pH 5.5): 1.29
ACD/BCF (pH 5.5): 5.61
ACD/KOC (pH 5.5): 119.54
ACD/LogD (pH 7.4): 1.19
ACD/BCF (pH 7.4): 4.51
ACD/KOC (pH 7.4): 96.05
Polar Surface Area: 134 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 81.1±3.0 dyne/cm
Molar Volume: 269.1±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) =  1.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  709.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  310.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.05E-017  (Modified Grain method)
    Subcooled liquid VP: 9.57E-014 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):  97.07
       log Kow used: 1.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.982 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.46E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.358E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.69  (KowWin est)
  Log Kaw used:  -17.849  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.539
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9370
   Biowin2 (Non-Linear Model)     :   0.9814
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3804  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6914  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1191
   Biowin6 (MITI Non-Linear Model):   0.0163
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5374
 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):  1.28E-011 Pa (9.57E-014 mm Hg)
  Log Koa (Koawin est  ): 19.539
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.35E+005 
       Octanol/air (Koa) model:  8.49E+006 
   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 =  53.2072 E-12 cm3/molecule-sec
      Half-Life =     0.201 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.412 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    :  2.309E+004
      Log Koc:  4.363 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.263E-001  L/mol-sec
  Kb Half-Life at pH 8:      24.586  days   
  Kb Half-Life at pH 7:     245.857  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.599 (BCF = 3.97)
       log Kow used: 1.69 (estimated)

 Volatilization from Water:
    Henry LC:  3.46E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.424E+016  hours   (1.427E+015 days)
    Half-Life from Model Lake : 3.735E+017  hours   (1.556E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       8.36e-006       4.82         1000       
   Water     29.1            900          1000       
   Soil      70.8            1.8e+003     1000       
   Sediment  0.0833          8.1e+003     0          
     Persistence Time: 1.27e+003 hr

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