ChemSpider 2D Image | 1-[5-(3-Nitrophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylurea | C15H11N5O3S

1-[5-(3-Nitrophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylurea

  • Molecular FormulaC15H11N5O3S
  • Average mass341.345 Da
  • Monoisotopic mass341.058258 Da
  • ChemSpider ID2856215

More details:

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

1-[5-(3-Nitrophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylharnstoff [German] [ACD/IUPAC Name]
1-[5-(3-Nitrophenyl)-1,3,4-thiadiazol-2-yl]-3-phenylurea [ACD/IUPAC Name]
1-[5-(3-Nitrophényl)-1,3,4-thiadiazol-2-yl]-3-phénylurée [French] [ACD/IUPAC Name]
urea, N-[(2Z)-5-(3-nitrophenyl)-1,3,4-thiadiazol-2(3H)-ylidene]-N'-phenyl-
Urea, N-[5-(3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-N'-phenyl- [ACD/Index Name]
1-[(2Z)-5-(3-nitrophenyl)-1,3,4-thiadiazol-2(3H)-ylidene]-3-phenylurea
13322-32-2 [RN]

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

ZINC04899359 [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: 1.750
    Molar Refractivity: 90.8±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.46
    ACD/LogD (pH 5.5): 2.91
    ACD/BCF (pH 5.5): 94.38
    ACD/KOC (pH 5.5): 887.21
    ACD/LogD (pH 7.4): 2.19
    ACD/BCF (pH 7.4): 18.05
    ACD/KOC (pH 7.4): 169.70
    Polar Surface Area: 141 Å2
    Polarizability: 36.0±0.5 10-24cm3
    Surface Tension: 79.6±3.0 dyne/cm
    Molar Volume: 222.9±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) =  2.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  575.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-012  (Modified Grain method)
    Subcooled liquid VP: 3.23E-010 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):  14.08
       log Kow used: 2.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.62936 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.74E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.924E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.70  (KowWin est)
  Log Kaw used:  -15.400  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.100
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4081
   Biowin2 (Non-Linear Model)     :   0.0726
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2973  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2518  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4170
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0187
 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):  4.31E-008 Pa (3.23E-010 mm Hg)
  Log Koa (Koawin est  ): 18.100
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  69.7 
       Octanol/air (Koa) model:  3.09E+005 
   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 =  43.6539 E-12 cm3/molecule-sec
      Half-Life =     0.245 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.940 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    :  3184
      Log Koc:  3.503 

 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 = 1.379 (BCF = 23.92)
       log Kow used: 2.70 (estimated)

 Volatilization from Water:
    Henry LC:  9.74E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.111E+014  hours   (4.627E+012 days)
    Half-Life from Model Lake : 1.212E+015  hours   (5.048E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.81  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.70  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       3.55e-007       5.88         1000       
   Water     14.4            900          1000       
   Soil      85.4            1.8e+003     1000       
   Sediment  0.173           8.1e+003     0          
     Persistence Time: 1.71e+003 hr

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