ChemSpider 2D Image | 2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(diphenylmethyl)acetamide | C17H16N4OS2

2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(diphenylmethyl)acetamide

  • Molecular FormulaC17H16N4OS2
  • Average mass356.465 Da
  • Monoisotopic mass356.076538 Da
  • ChemSpider ID940482

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

2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(diphenylmethyl)acetamid [German] [ACD/IUPAC Name]
2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(diphenylmethyl)acetamide [ACD/IUPAC Name]
2-[(5-Amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(diphénylméthyl)acétamide [French] [ACD/IUPAC Name]
332412-73-4 [RN]
Acetamide, 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-(diphenylmethyl)- [ACD/Index Name]
2-((5-Amino-1,3,4-thiadiazol-2-yl)thio)-N-benzhydrylacetamide
2-(5-amino(1,3,4-thiadiazol-2-ylthio))-N-(diphenylmethyl)acetamide
2-(5-Amino-[1,3,4]thiadiazol-2-ylsulfanyl)-N-benzhydryl-acetamide
2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-benzhydrylacetamide
2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-(diphenylmethyl)acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-205/32458046 [DBID]
BIM-0032561.P001 [DBID]
CBMicro_032468 [DBID]
ZINC00828945 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.697
    Molar Refractivity: 99.2±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.47
    ACD/LogD (pH 5.5): 2.76
    ACD/BCF (pH 5.5): 73.20
    ACD/KOC (pH 5.5): 751.90
    ACD/LogD (pH 7.4): 2.76
    ACD/BCF (pH 7.4): 73.25
    ACD/KOC (pH 7.4): 752.36
    Polar Surface Area: 134 Å2
    Polarizability: 39.3±0.5 10-24cm3
    Surface Tension: 75.7±5.0 dyne/cm
    Molar Volume: 257.4±5.0 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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  597.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.41E-013  (Modified Grain method)
    Subcooled liquid VP: 8.5E-011 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):  92.03
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  549.52 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.49E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.228E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -17.846  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.936
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8104
   Biowin2 (Non-Linear Model)     :   0.9113
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2663  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4403  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2576
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4685
 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):  1.13E-008 Pa (8.5E-011 mm Hg)
  Log Koa (Koawin est  ): 19.936
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  265 
       Octanol/air (Koa) model:  2.12E+007 
   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 =  28.8698 E-12 cm3/molecule-sec
      Half-Life =     0.370 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.446 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    :  1.506E+004
      Log Koc:  4.178 

 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 = 0.913 (BCF = 8.186)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  3.49E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.167E+016  hours   (1.32E+015 days)
    Half-Life from Model Lake : 3.455E+017  hours   (1.44E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  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       5.99e-009       8.89         1000       
   Water     21.5            900          1000       
   Soil      78.4            1.8e+003     1000       
   Sediment  0.0925          8.1e+003     0          
     Persistence Time: 1.47e+003 hr

    Click to predict properties on the Chemicalize site


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