ChemSpider 2D Image | (7-Chlorothiazolo[5,4-d]pyrimidin-2-yl)-p-tolyl-amine | C12H9ClN4S

(7-Chlorothiazolo[5,4-d]pyrimidin-2-yl)-p-tolyl-amine

  • Molecular FormulaC12H9ClN4S
  • Average mass276.745 Da
  • Monoisotopic mass276.023651 Da
  • ChemSpider ID9783573

More details:

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

(7-Chlorothiazolo[5,4-d]pyrimidin-2-yl)-p-tolyl-amine
7-Chlor-N-(4-methylphenyl)[1,3]thiazolo[5,4-d]pyrimidin-2-amin [German] [ACD/IUPAC Name]
7-chloro-N-(4-methylphenyl)-[1,3]thiazolo[5,4-d]pyrimidin-2-amine
7-Chloro-N-(4-methylphenyl)[1,3]thiazolo[5,4-d]pyrimidin-2-amine [ACD/IUPAC Name]
7-Chloro-N-(4-méthylphényl)[1,3]thiazolo[5,4-d]pyrimidin-2-amine [French] [ACD/IUPAC Name]
871266-80-7 [RN]
Thiazolo[5,4-d]pyrimidin-2-amine, 7-chloro-N-(4-methylphenyl)- [ACD/Index Name]
(7-chlorothiazolo[5,4-d]pyrimidin-2-yl)p-tolylamine
(7-chlorothiazolo[5,4-d]pyrimidin-2-yl)p-tolyl-amine
7-Chloro-N-(4-methylphenyl)thiazolo[5,4-d]pyrimidin-2-amine; (7-Chloro-thiazolo[5,4-d]pyrimidin-2-yl)-p-tolyl-amine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 433.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.0±3.0 kJ/mol
    Flash Point: 216.1±31.5 °C
    Index of Refraction: 1.746
    Molar Refractivity: 75.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.67
    ACD/LogD (pH 5.5): 3.22
    ACD/BCF (pH 5.5): 163.77
    ACD/KOC (pH 5.5): 1338.31
    ACD/LogD (pH 7.4): 3.22
    ACD/BCF (pH 7.4): 163.77
    ACD/KOC (pH 7.4): 1338.31
    Polar Surface Area: 79 Å2
    Polarizability: 30.1±0.5 10-24cm3
    Surface Tension: 71.4±3.0 dyne/cm
    Molar Volume: 187.0±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) =  3.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-007  (Modified Grain method)
    Subcooled liquid VP: 3.47E-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):  22.76
       log Kow used: 3.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  197.54 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.616E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.36  (KowWin est)
  Log Kaw used:  -10.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.439
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2543
   Biowin2 (Non-Linear Model)     :   0.0138
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1712  (months      )
   Biowin4 (Primary Survey Model) :   3.1062  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1801
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6929
 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):  0.000463 Pa (3.47E-006 mm Hg)
  Log Koa (Koawin est  ): 13.439
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00648 
       Octanol/air (Koa) model:  6.75 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.19 
       Mackay model           :  0.342 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 214.9949 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.597 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.266 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3298
      Log Koc:  3.518 

 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 = 1.884 (BCF = 76.62)
       log Kow used: 3.36 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.774E+008  hours   (1.989E+007 days)
    Half-Life from Model Lake : 5.209E+009  hours   (2.17E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              10.22  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.06  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       1.3e-005        1.19         1000       
   Water     9.49            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.574           1.3e+004     0          
     Persistence Time: 2.8e+003 hr

    Click to predict properties on the Chemicalize site


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