ChemSpider 2D Image | N-(6-Chloro-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-thiophenecarboxamide | C12H10ClN5OS

N-(6-Chloro-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-thiophenecarboxamide

  • Molecular FormulaC12H10ClN5OS
  • Average mass307.759 Da
  • Monoisotopic mass307.029449 Da
  • ChemSpider ID4961451

More details:

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

2-Thiophenecarboxamide, N-(6-chloro-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)- [ACD/Index Name]
N-(6-Chlor-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-thiophencarboxamid [German] [ACD/IUPAC Name]
N-(6-Chloro-5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-thiophenecarboxamide [ACD/IUPAC Name]
N-(6-Chloro-5,7-diméthyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-thiophènecarboxamide [French] [ACD/IUPAC Name]

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

ZINC06702603 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.778
Molar Refractivity: 79.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.18
ACD/LogD (pH 5.5): 2.41
ACD/BCF (pH 5.5): 32.14
ACD/KOC (pH 5.5): 324.19
ACD/LogD (pH 7.4): 1.06
ACD/BCF (pH 7.4): 1.44
ACD/KOC (pH 7.4): 14.52
Polar Surface Area: 100 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 64.0±7.0 dyne/cm
Molar Volume: 189.3±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) =  3.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.44E-010  (Modified Grain method)
    Subcooled liquid VP: 3.27E-008 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: 3.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1000.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.23E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.894E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.39  (KowWin est)
  Log Kaw used:  -13.762  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.152
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7381
   Biowin2 (Non-Linear Model)     :   0.6150
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1086  (months      )
   Biowin4 (Primary Survey Model) :   3.3067  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0369
   Biowin6 (MITI Non-Linear Model):   0.0089
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1639
 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):  4.36E-006 Pa (3.27E-008 mm Hg)
  Log Koa (Koawin est  ): 17.152
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.688 
       Octanol/air (Koa) model:  3.48E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.961 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.6066 E-12 cm3/molecule-sec
      Half-Life =     0.922 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.059 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3474
      Log Koc:  3.541 

 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 = 1.910 (BCF = 81.32)
       log Kow used: 3.39 (estimated)

 Volatilization from Water:
    Henry LC:  4.23E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.428E+012  hours   (1.012E+011 days)
    Half-Life from Model Lake : 2.649E+013  hours   (1.104E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              10.76  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.60  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       7.96e-008       22.1         1000       
   Water     9.42            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.614           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

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