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Search term: MF = 'C_{12}H_{12}ClN_{5}S'
ChemSpider 2D Image | 6-Chloro-5,7-dimethyl-N-(2-thienylmethyl)[1,2,4]triazolo[1,5-a]pyrimidin-2-amine | C12H12ClN5S

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

  • Molecular FormulaC12H12ClN5S
  • Average mass293.775 Da
  • Monoisotopic mass293.050201 Da
  • ChemSpider ID1443645

More details:

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

[1,2,4]Triazolo[1,5-a]pyrimidin-2-amine, 6-chloro-5,7-dimethyl-N-(2-thienylmethyl)- [ACD/Index Name]
6-Chlor-5,7-dimethyl-N-(2-thienylmethyl)[1,2,4]triazolo[1,5-a]pyrimidin-2-amin [German] [ACD/IUPAC Name]
6-Chloro-5,7-dimethyl-N-(2-thienylmethyl)[1,2,4]triazolo[1,5-a]pyrimidin-2-amine [ACD/IUPAC Name]
6-Chloro-5,7-diméthyl-N-(2-thiénylméthyl)[1,2,4]triazolo[1,5-a]pyrimidin-2-amine [French] [ACD/IUPAC Name]
6-chloro-5,7-dimethyl-N-(thiophen-2-ylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
(6-Chloro-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-thiophen-2-ylmethyl-amine
6-chloro-5,7-dimethyl-N-(thiophen-2-ylmethyl)[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
876716-07-3 [RN]

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

BAS 09867609 [DBID]
MLS000559225 [DBID]
SMR000149541 [DBID]
ZINC02231494 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.752
    Molar Refractivity: 78.4±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.67
    ACD/LogD (pH 5.5): 3.45
    ACD/BCF (pH 5.5): 246.44
    ACD/KOC (pH 5.5): 1792.71
    ACD/LogD (pH 7.4): 3.45
    ACD/BCF (pH 7.4): 246.60
    ACD/KOC (pH 7.4): 1793.89
    Polar Surface Area: 83 Å2
    Polarizability: 31.1±0.5 10-24cm3
    Surface Tension: 57.9±7.0 dyne/cm
    Molar Volume: 192.0±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) =  3.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.32E-008  (Modified Grain method)
    Subcooled liquid VP: 2.36E-006 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):  8.862
       log Kow used: 3.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1728.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.757E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.72  (KowWin est)
  Log Kaw used:  -11.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.040
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3009
   Biowin2 (Non-Linear Model)     :   0.0192
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0587  (months      )
   Biowin4 (Primary Survey Model) :   3.0131  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2615
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8812
 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):  0.000315 Pa (2.36E-006 mm Hg)
  Log Koa (Koawin est  ): 15.040
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00953 
       Octanol/air (Koa) model:  269 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.256 
       Mackay model           :  0.433 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.3218 E-12 cm3/molecule-sec
      Half-Life =     0.259 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.106 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.344 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.502E+004
      Log Koc:  4.398 

 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 = 2.165 (BCF = 146.3)
       log Kow used: 3.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.577E+009  hours   (3.574E+008 days)
    Half-Life from Model Lake : 9.357E+010  hours   (3.899E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              19.08  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.85  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       8.08e-007       6.21         1000       
   Water     8.85            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.33            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

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