ChemSpider 2D Image | 5-(Chloromethyl)-8,9-dimethyltetrazolo[1,5-c]thieno[3,2-e]pyrimidine | C9H8ClN5S

5-(Chloromethyl)-8,9-dimethyltetrazolo[1,5-c]thieno[3,2-e]pyrimidine

  • Molecular FormulaC9H8ClN5S
  • Average mass253.711 Da
  • Monoisotopic mass253.018890 Da
  • ChemSpider ID10546732

More details:

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

5-(Chlormethyl)-8,9-dimethyltetrazolo[1,5-c]thieno[3,2-e]pyrimidin [German] [ACD/IUPAC Name]
5-(Chloromethyl)-8,9-dimethyltetrazolo[1,5-c]thieno[3,2-e]pyrimidine [ACD/IUPAC Name]
5-(Chlorométhyl)-8,9-diméthyltétrazolo[1,5-c]thiéno[3,2-e]pyrimidine [French] [ACD/IUPAC Name]
Tetrazolo[1,5-c]thieno[3,2-e]pyrimidine, 5-(chloromethyl)-8,9-dimethyl- [ACD/Index Name]
117563-04-9 [RN]
MFCD07766231

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

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.857
Molar Refractivity: 64.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.95
ACD/LogD (pH 5.5): 2.32
ACD/BCF (pH 5.5): 34.38
ACD/KOC (pH 5.5): 437.82
ACD/LogD (pH 7.4): 2.32
ACD/BCF (pH 7.4): 34.38
ACD/KOC (pH 7.4): 437.82
Polar Surface Area: 84 Å2
Polarizability: 25.6±0.5 10-24cm3
Surface Tension: 68.8±7.0 dyne/cm
Molar Volume: 143.7±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) =  1.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.05E-007  (Modified Grain method)
    Subcooled liquid VP: 6.18E-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):  35.26
       log Kow used: 1.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15059 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.82E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.941E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.99  (KowWin est)
  Log Kaw used:  -8.806  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.796
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6247
   Biowin2 (Non-Linear Model)     :   0.2154
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3156  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2440  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0143
   Biowin6 (MITI Non-Linear Model):   0.0070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0705
 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):  0.000824 Pa (6.18E-006 mm Hg)
  Log Koa (Koawin est  ): 10.796
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00364 
       Octanol/air (Koa) model:  0.0153 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.116 
       Mackay model           :  0.226 
       Octanol/air (Koa) model:  0.551 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.2669 E-12 cm3/molecule-sec
      Half-Life =     0.528 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.333 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.171 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5795
      Log Koc:  3.763 

 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 = 0.829 (BCF = 6.749)
       log Kow used: 1.99 (estimated)

 Volatilization from Water:
    Henry LC:  3.82E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.441E+007  hours   (1.017E+006 days)
    Half-Life from Model Lake : 2.663E+008  hours   (1.11E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.24  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.14  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       0.00043         12.7         1000       
   Water     23.2            900          1000       
   Soil      76.7            1.8e+003     1000       
   Sediment  0.0886          8.1e+003     0          
     Persistence Time: 1.42e+003 hr

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