ChemSpider 2D Image | N-[5-(2,2-Dimethylpropyl)-1,3,4-thiadiazol-2-yl]-4-biphenylcarboxamide | C20H21N3OS

N-[5-(2,2-Dimethylpropyl)-1,3,4-thiadiazol-2-yl]-4-biphenylcarboxamide

  • Molecular FormulaC20H21N3OS
  • Average mass351.465 Da
  • Monoisotopic mass351.140533 Da
  • ChemSpider ID1628365

More details:

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

[1,1'-Biphenyl]-4-carboxamide, N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]- [ACD/Index Name]
N-[5-(2,2-Dimethylpropyl)-1,3,4-thiadiazol-2-yl]-4-biphenylcarboxamid [German] [ACD/IUPAC Name]
N-[5-(2,2-Dimethylpropyl)-1,3,4-thiadiazol-2-yl]-4-biphenylcarboxamide [ACD/IUPAC Name]
N-[5-(2,2-Diméthylpropyl)-1,3,4-thiadiazol-2-yl]-4-biphénylcarboxamide [French] [ACD/IUPAC Name]
524677-07-4 [RN]
Biphenyl-4-carboxylic acid [5-(2,2-dimethyl-propyl)-[1,3,4]thiadiazol-2-yl]-amide
MFCD03616206
N-[5-(2,2-dimethylpropyl)(1,3,4-thiadiazol-2-yl)](4-phenylphenyl)carboxamide
N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]-4-phenylbenzamide
N-[5-(2,2-dimethylpropyl)-1,3,4-thiadiazol-2-yl]biphenyl-4-carboxamide

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

ZINC02820830 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.627
    Molar Refractivity: 103.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.95
    ACD/LogD (pH 5.5): 4.90
    ACD/BCF (pH 5.5): 3124.63
    ACD/KOC (pH 5.5): 11043.28
    ACD/LogD (pH 7.4): 4.89
    ACD/BCF (pH 7.4): 3046.67
    ACD/KOC (pH 7.4): 10767.73
    Polar Surface Area: 83 Å2
    Polarizability: 41.0±0.5 10-24cm3
    Surface Tension: 51.7±3.0 dyne/cm
    Molar Volume: 291.9±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) =  5.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.41E-012  (Modified Grain method)
    Subcooled liquid VP: 5.6E-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):  0.3169
       log Kow used: 5.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.1792 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.31E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.517E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.01  (KowWin est)
  Log Kaw used:  -11.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.430
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7892
   Biowin2 (Non-Linear Model)     :   0.7961
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1033  (months      )
   Biowin4 (Primary Survey Model) :   3.3290  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1197
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0672
 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):  7.47E-008 Pa (5.6E-010 mm Hg)
  Log Koa (Koawin est  ): 16.430
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  40.2 
       Octanol/air (Koa) model:  6.61E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.8259 E-12 cm3/molecule-sec
      Half-Life =     1.212 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.543 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    :  1.027E+004
      Log Koc:  4.011 

 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 = 3.161 (BCF = 1449)
       log Kow used: 5.01 (estimated)

 Volatilization from Water:
    Henry LC:  9.31E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.179E+010  hours   (4.912E+008 days)
    Half-Life from Model Lake : 1.286E+011  hours   (5.359E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              78.02  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.34  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       0.000928        29.1         1000       
   Water     6.12            1.44e+003    1000       
   Soil      74.8            2.88e+003    1000       
   Sediment  19.1            1.3e+004     0          
     Persistence Time: 3.51e+003 hr

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