ChemSpider 2D Image | 3-Nitro-N-{[2-(4-pyridinyl)-1,3-benzoxazol-5-yl]carbamothioyl}-4-(1-pyrrolidinyl)benzamide | C24H20N6O4S

3-Nitro-N-{[2-(4-pyridinyl)-1,3-benzoxazol-5-yl]carbamothioyl}-4-(1-pyrrolidinyl)benzamide

  • Molecular FormulaC24H20N6O4S
  • Average mass488.518 Da
  • Monoisotopic mass488.126678 Da
  • ChemSpider ID12808445

More details:

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

3-Nitro-N-{[2-(4-pyridinyl)-1,3-benzoxazol-5-yl]carbamothioyl}-4-(1-pyrrolidinyl)benzamid [German] [ACD/IUPAC Name]
3-Nitro-N-{[2-(4-pyridinyl)-1,3-benzoxazol-5-yl]carbamothioyl}-4-(1-pyrrolidinyl)benzamide [ACD/IUPAC Name]
3-Nitro-N-{[2-(4-pyridinyl)-1,3-benzoxazol-5-yl]carbamothioyl}-4-(1-pyrrolidinyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 3-nitro-N-[[[2-(4-pyridinyl)-5-benzoxazolyl]amino]thioxomethyl]-4-(1-pyrrolidinyl)- [ACD/Index Name]
1-(3-Nitro-4-pyrrolidin-1-yl-benzoyl)-3-(2-pyridin-4-yl-benzooxazol-5-yl)-thiourea
3-nitro-N-[(2-pyridin-4-yl-1,3-benzoxazol-5-yl)carbamothioyl]-4-pyrrolidin-1-ylbenzamide
3-nitro-N-{[(2-pyridin-4-yl-1,3-benzoxazol-5-yl)amino]carbonothioyl}-4-pyrrolidin-1-ylbenzamide
3-nitro-N-{[2-(pyridin-4-yl)-1,3-benzoxazol-5-yl]carbamothioyl}-4-(pyrrolidin-1-yl)benzamide
894866-58-1 [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: 1.736
    Molar Refractivity: 134.0±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 4.66
    ACD/LogD (pH 5.5): 2.89
    ACD/BCF (pH 5.5): 92.44
    ACD/KOC (pH 5.5): 885.86
    ACD/LogD (pH 7.4): 2.65
    ACD/BCF (pH 7.4): 52.75
    ACD/KOC (pH 7.4): 505.50
    Polar Surface Area: 161 Å2
    Polarizability: 53.1±0.5 10-24cm3
    Surface Tension: 81.2±3.0 dyne/cm
    Molar Volume: 333.6±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) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  734.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  321.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.09E-018  (Modified Grain method)
    Subcooled liquid VP: 2.03E-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):  0.03801
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0043826 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.64E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.537E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.64  (KowWin est)
  Log Kaw used:  -19.505  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.145
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2704
   Biowin2 (Non-Linear Model)     :   0.0073
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3726  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1387  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6328
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3819
 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):  2.71E-012 Pa (2.03E-014 mm Hg)
  Log Koa (Koawin est  ): 24.145
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E+006 
       Octanol/air (Koa) model:  3.43E+011 
   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 =  98.3505 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.305 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    :  4.916E+005
      Log Koc:  5.692 

 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 = 2.869 (BCF = 739.9)
       log Kow used: 4.64 (estimated)

 Volatilization from Water:
    Henry LC:  7.64E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.694E+018  hours   (7.057E+016 days)
    Half-Life from Model Lake : 1.848E+019  hours   (7.699E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              63.14  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.57  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       1.36e-007       2.61         1000       
   Water     3.42            4.32e+003    1000       
   Soil      89.3            8.64e+003    1000       
   Sediment  7.28            3.89e+004    0          
     Persistence Time: 8.77e+003 hr

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