ChemSpider 2D Image | N-Benzyl-2-[(5-methyl-7-oxo[1,2,4]triazolo[1,5-a]pyrimidin-4(7H)-yl)acetyl]hydrazinecarbothioamide | C16H17N7O2S

N-Benzyl-2-[(5-methyl-7-oxo[1,2,4]triazolo[1,5-a]pyrimidin-4(7H)-yl)acetyl]hydrazinecarbothioamide

  • Molecular FormulaC16H17N7O2S
  • Average mass371.417 Da
  • Monoisotopic mass371.116455 Da
  • ChemSpider ID5385433

More details:






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

[1,2,4]Triazolo[1,5-a]pyrimidine-4(7H)-acetic acid, 5-methyl-7-oxo-, 2-[[(phenylmethyl)amino]thioxomethyl]hydrazide [ACD/Index Name]
N-Benzyl-2-[(5-methyl-7-oxo[1,2,4]triazolo[1,5-a]pyrimidin-4(7H)-yl)acetyl]hydrazincarbothioamid [German] [ACD/IUPAC Name]
N-Benzyl-2-[(5-methyl-7-oxo[1,2,4]triazolo[1,5-a]pyrimidin-4(7H)-yl)acetyl]hydrazinecarbothioamide [ACD/IUPAC Name]
N-Benzyl-2-[2-(5-méthyl-7-oxo[1,2,4]triazolo[1,5-a]pyrimidin-4(7H)-yl)acétyl]hydrazinecarbothioamide [French] [ACD/IUPAC Name]
1-benzyl-3-[[2-(5-methyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)acetyl]amino]thiourea
354131-82-1 [RN]
AC1ODXUX
AEAFYNMRHLBWOP-UHFFFAOYSA-N
AGN-PC-0LW9W5
MCULE-9305827424
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-476/15189018 [DBID]
ZINC02581628 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.730
Molar Refractivity: 100.7±0.5 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.73
ACD/LogD (pH 5.5): 0.60
ACD/BCF (pH 5.5): 1.67
ACD/KOC (pH 5.5): 50.09
ACD/LogD (pH 7.4): 0.44
ACD/BCF (pH 7.4): 1.16
ACD/KOC (pH 7.4): 34.97
Polar Surface Area: 136 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 62.0±7.0 dyne/cm
Molar Volume: 252.1±7.0 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) =  1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  597.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.49E-013  (Modified Grain method)
    Subcooled liquid VP: 8.74E-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):  238.8
       log Kow used: 1.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9943e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.44E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.096E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (KowWin est)
  Log Kaw used:  -16.580  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.080
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7037
   Biowin2 (Non-Linear Model)     :   0.5005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0914  (months      )
   Biowin4 (Primary Survey Model) :   3.2342  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6744
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2955
 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):  1.17E-008 Pa (8.74E-011 mm Hg)
  Log Koa (Koawin est  ): 18.080
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  257 
       Octanol/air (Koa) model:  2.95E+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 = 170.5677 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.752 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   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    :  1074
      Log Koc:  3.031 

 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 = 0.458 (BCF = 2.868)
       log Kow used: 1.50 (estimated)

 Volatilization from Water:
    Henry LC:  6.44E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.752E+015  hours   (7.3E+013 days)
    Half-Life from Model Lake : 1.911E+016  hours   (7.964E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       1.06e-007       1.42         1000       
   Water     34.6            1.44e+003    1000       
   Soil      65.3            2.88e+003    1000       
   Sediment  0.0889          1.3e+004     0          
     Persistence Time: 1.49e+003 hr




                    

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