ChemSpider 2D Image | 2-(Benzylsulfanyl)-N-(5-nitro-1,3-thiazol-2-yl)acetamide | C12H11N3O3S2

2-(Benzylsulfanyl)-N-(5-nitro-1,3-thiazol-2-yl)acetamide

  • Molecular FormulaC12H11N3O3S2
  • Average mass309.364 Da
  • Monoisotopic mass309.024170 Da
  • ChemSpider ID2675720

More details:

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

2-(Benzylsulfanyl)-N-(5-nitro-1,3-thiazol-2-yl)acetamid [German] [ACD/IUPAC Name]
2-(Benzylsulfanyl)-N-(5-nitro-1,3-thiazol-2-yl)acetamide [ACD/IUPAC Name]
2-(Benzylsulfanyl)-N-(5-nitro-1,3-thiazol-2-yl)acétamide [French] [ACD/IUPAC Name]
Acetamide, N-(5-nitro-2-thiazolyl)-2-[(phenylmethyl)thio]- [ACD/Index Name]
2-benzylsulfanyl-N-(5-nitro-1,3-thiazol-2-yl)acetamide
2-Benzylsulfanyl-N-(5-nitro-thiazol-2-yl)-acetamide
7166-26-9 [RN]

    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: 1.702
    Molar Refractivity: 80.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.79
    ACD/LogD (pH 5.5): 3.22
    ACD/BCF (pH 5.5): 165.08
    ACD/KOC (pH 5.5): 1341.67
    ACD/LogD (pH 7.4): 2.95
    ACD/BCF (pH 7.4): 88.51
    ACD/KOC (pH 7.4): 719.35
    Polar Surface Area: 141 Å2
    Polarizability: 32.0±0.5 10-24cm3
    Surface Tension: 71.9±3.0 dyne/cm
    Molar Volume: 208.2±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) =  3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44E-010  (Modified Grain method)
    Subcooled liquid VP: 2.47E-008 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):  9.702
       log Kow used: 3.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  105.76 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.024E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.11  (KowWin est)
  Log Kaw used:  -15.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.325
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6335
   Biowin2 (Non-Linear Model)     :   0.6451
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3137  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5033  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2261
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2816
 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):  3.29E-006 Pa (2.47E-008 mm Hg)
  Log Koa (Koawin est  ): 18.325
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.911 
       Octanol/air (Koa) model:  5.19E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.3582 E-12 cm3/molecule-sec
      Half-Life =     0.553 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.630 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3416
      Log Koc:  3.533 

 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 = 1.696 (BCF = 49.67)
       log Kow used: 3.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.911E+013  hours   (2.88E+012 days)
    Half-Life from Model Lake :  7.54E+014  hours   (3.141E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               6.74  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.61  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       5.83e-009       13.3         1000       
   Water     12.5            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.364           8.1e+003     0          
     Persistence Time: 1.8e+003 hr

    Click to predict properties on the Chemicalize site


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