ChemSpider 2D Image | 3-(Chloromethyl)-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine | C7H9ClN2S

3-(Chloromethyl)-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine

  • Molecular FormulaC7H9ClN2S
  • Average mass188.678 Da
  • Monoisotopic mass188.017502 Da
  • ChemSpider ID6331586

More details:

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

3-(Chlormethyl)-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidin [German] [ACD/IUPAC Name]
3-(Chloromethyl)-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine [ACD/IUPAC Name]
3-(Chlorométhyl)-6,7-dihydro-5H-[1,3]thiazolo[3,2-a]pyrimidine [French] [ACD/IUPAC Name]
3-(Chloromethyl)-6,7-dihydro-5H-thiazolo[3,2-a]pyrimidine
342402-80-6 [RN]
5H-Thiazolo[3,2-a]pyrimidine, 3-(chloromethyl)-6,7-dihydro- [ACD/Index Name]
973662 [Beilstein]
T56 AN DS FN EU&TJ B1G [WLN]
3-(Chloromethyl)-4,5,6,7-tetrahydro-1,3-thiazolino[3,2-a]pyrimidine
MFCD08061140 [MDL number]

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

ZINC06658025 [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: 287.3±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.6±3.0 kJ/mol
    Flash Point: 127.5±27.9 °C
    Index of Refraction: 1.698
    Molar Refractivity: 49.1±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.90
    ACD/LogD (pH 5.5): 1.32
    ACD/BCF (pH 5.5): 5.73
    ACD/KOC (pH 5.5): 117.31
    ACD/LogD (pH 7.4): 1.37
    ACD/BCF (pH 7.4): 6.46
    ACD/KOC (pH 7.4): 132.31
    Polar Surface Area: 41 Å2
    Polarizability: 19.5±0.5 10-24cm3
    Surface Tension: 55.2±7.0 dyne/cm
    Molar Volume: 127.4±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) =  2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  285.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  91.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000961  (Modified Grain method)
    Subcooled liquid VP: 0.00421 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):  531.6
       log Kow used: 2.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8169.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.488E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (KowWin est)
  Log Kaw used:  -6.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.489
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5463
   Biowin2 (Non-Linear Model)     :   0.1790
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6090  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4749  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2667
   Biowin6 (MITI Non-Linear Model):   0.0837
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4139
 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):  0.561 Pa (0.00421 mm Hg)
  Log Koa (Koawin est  ): 8.489
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.34E-006 
       Octanol/air (Koa) model:  7.57E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000193 
       Mackay model           :  0.000427 
       Octanol/air (Koa) model:  0.00602 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.9272 E-12 cm3/molecule-sec
      Half-Life =     0.195 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.337 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.157500 E-17 cm3/molecule-sec
      Half-Life =     7.276 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00031 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1349
      Log Koc:  3.130 

 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 = 1.079 (BCF = 11.98)
       log Kow used: 2.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.964E+004  hours   (2069 days)
    Half-Life from Model Lake : 5.417E+005  hours   (2.257E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.66  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.56  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       0.0872          4.55         1000       
   Water     20.9            900          1000       
   Soil      78.8            1.8e+003     1000       
   Sediment  0.124           8.1e+003     0          
     Persistence Time: 1.23e+003 hr

    Click to predict properties on the Chemicalize site


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