ChemSpider 2D Image | N-(5-Methyl-1,3,4-thiadiazol-2-yl)-4-phenoxybenzamide | C16H13N3O2S

N-(5-Methyl-1,3,4-thiadiazol-2-yl)-4-phenoxybenzamide

  • Molecular FormulaC16H13N3O2S
  • Average mass311.358 Da
  • Monoisotopic mass311.072845 Da
  • ChemSpider ID628890

More details:

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

Benzamide, N-(5-methyl-1,3,4-thiadiazol-2-yl)-4-phenoxy- [ACD/Index Name]
N-(5-Methyl-1,3,4-thiadiazol-2-yl)-4-phenoxybenzamid [German] [ACD/IUPAC Name]
N-(5-Methyl-1,3,4-thiadiazol-2-yl)-4-phenoxybenzamide [ACD/IUPAC Name]
N-(5-Méthyl-1,3,4-thiadiazol-2-yl)-4-phénoxybenzamide [French] [ACD/IUPAC Name]
303035-20-3 [RN]
AC1LEZE1
AGN-PC-0JVFG2
AKOS001280869
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
MolPort-000-652-648
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/13495069 [DBID]
BIM-0001591.P001 [DBID]
CBMicro_001552 [DBID]
ZINC00121938 [DBID]
ZINC08328451 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.673
    Molar Refractivity: 86.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.79
    ACD/LogD (pH 5.5): 3.33
    ACD/BCF (pH 5.5): 199.54
    ACD/KOC (pH 5.5): 1541.43
    ACD/LogD (pH 7.4): 3.32
    ACD/BCF (pH 7.4): 196.46
    ACD/KOC (pH 7.4): 1517.61
    Polar Surface Area: 92 Å2
    Polarizability: 34.4±0.5 10-24cm3
    Surface Tension: 61.5±3.0 dyne/cm
    Molar Volume: 231.1±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) =  3.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.44E-011  (Modified Grain method)
    Subcooled liquid VP: 4.96E-009 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):  11.84
       log Kow used: 3.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.866 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.53E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.190E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.45  (KowWin est)
  Log Kaw used:  -12.458  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.908
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1241
   Biowin2 (Non-Linear Model)     :   0.9973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3459  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6174  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2231
   Biowin6 (MITI Non-Linear Model):   0.0539
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5662
 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):  6.61E-007 Pa (4.96E-009 mm Hg)
  Log Koa (Koawin est  ): 15.908
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.54 
       Octanol/air (Koa) model:  1.99E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.2418 E-12 cm3/molecule-sec
      Half-Life =     1.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.532 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  536.5
      Log Koc:  2.730 

 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 = 1.959 (BCF = 91)
       log Kow used: 3.45 (estimated)

 Volatilization from Water:
    Henry LC:  8.53E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.211E+011  hours   (5.046E+009 days)
    Half-Life from Model Lake : 1.321E+012  hours   (5.505E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              11.94  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.77  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       1.7e-005        25.1         1000       
   Water     11.7            900          1000       
   Soil      87.6            1.8e+003     1000       
   Sediment  0.752           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

    Click to predict properties on the Chemicalize site


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