ChemSpider 2D Image | Ethyl [N-(allylcarbamoyl)-N-(5-nitro-1,3-thiazol-2-yl)glycyl]carbamate | C12H15N5O6S

Ethyl [N-(allylcarbamoyl)-N-(5-nitro-1,3-thiazol-2-yl)glycyl]carbamate

  • Molecular FormulaC12H15N5O6S
  • Average mass357.342 Da
  • Monoisotopic mass357.074310 Da
  • ChemSpider ID284623

More details:

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

[N-(Allylcarbamoyl)-N-(5-nitro-1,3-thiazol-2-yl)glycyl]carbamate d'éthyle [French] [ACD/IUPAC Name]
Carbamic acid, N-[2-[(5-nitro-2-thiazolyl)[(2-propen-1-ylamino)carbonyl]amino]acetyl]-, ethyl ester [ACD/Index Name]
Ethyl [N-(allylcarbamoyl)-N-(5-nitro-1,3-thiazol-2-yl)glycyl]carbamate [ACD/IUPAC Name]
Ethyl-[N-(allylcarbamoyl)-N-(5-nitro-1,3-thiazol-2-yl)glycyl]carbamat [German] [ACD/IUPAC Name]
50384-91-3 [RN]
CARBAMIC ACID,[[(5-NITRO-2-THIAZOLYL)[(2-PROPENYLAMINO)CARBONYL]AMINO]ACETYL]-, ETHYL ESTER(9CI)
ethyl N-[2-[(5-nitro-1,3-thiazol-2-yl)-(prop-2-enylcarbamoyl)amino]acetyl]carbamate

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

NSC273368 [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: 1.599
Molar Refractivity: 84.8±0.3 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 1.75
ACD/LogD (pH 5.5): 1.37
ACD/BCF (pH 5.5): 6.47
ACD/KOC (pH 5.5): 132.41
ACD/LogD (pH 7.4): 1.37
ACD/BCF (pH 7.4): 6.46
ACD/KOC (pH 7.4): 132.21
Polar Surface Area: 175 Å2
Polarizability: 33.6±0.5 10-24cm3
Surface Tension: 63.6±3.0 dyne/cm
Molar Volume: 248.0±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) =  1.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  596.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.68E-013  (Modified Grain method)
    Subcooled liquid VP: 9.28E-011 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):  51.83
       log Kow used: 1.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1959.5 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.431E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.92  (KowWin est)
  Log Kaw used:  -19.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.121
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2724
   Biowin2 (Non-Linear Model)     :   0.0102
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2399  (months      )
   Biowin4 (Primary Survey Model) :   3.2238  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3631
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3044
 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):  1.24E-008 Pa (9.28E-011 mm Hg)
  Log Koa (Koawin est  ): 21.121
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  242 
       Octanol/air (Koa) model:  3.24E+008 
   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 =  41.4159 E-12 cm3/molecule-sec
      Half-Life =     0.258 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.099 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   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    :  182.3
      Log Koc:  2.261 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.173E-002  L/mol-sec
  Kb Half-Life at pH 8:     111.836  days   
  Kb Half-Life at pH 7:       3.062  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.781 (BCF = 6.045)
       log Kow used: 1.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.187E+017  hours   (2.994E+016 days)
    Half-Life from Model Lake :  7.84E+018  hours   (3.267E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       1.95e-010       4.88         1000       
   Water     24.9            1.44e+003    1000       
   Soil      75              2.88e+003    1000       
   Sediment  0.0899          1.3e+004     0          
     Persistence Time: 1.82e+003 hr

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