ChemSpider 2D Image | Methyl 4-chloro-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate | C10H9ClN2O2S

Methyl 4-chloro-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate

  • Molecular FormulaC10H9ClN2O2S
  • Average mass256.709 Da
  • Monoisotopic mass256.007324 Da
  • ChemSpider ID2951556

More details:

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

4-Chloro-2,5-diméthylthiéno[2,3-d]pyrimidine-6-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 4-chloro-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate [ACD/IUPAC Name]
Methyl-4-chlor-2,5-dimethylthieno[2,3-d]pyrimidin-6-carboxylat [German] [ACD/IUPAC Name]
Thieno[2,3-d]pyrimidine-6-carboxylic acid, 4-chloro-2,5-dimethyl-, methyl ester [ACD/Index Name]
872319-75-0 [RN]
methyl 4-chloro-2,5-dimethylthiopheno[2,3-d]pyrimidine-6-carboxylate
MFCD06660679 [MDL number]

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

ZINC03886953 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.633
Molar Refractivity: 65.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.04
ACD/LogD (pH 5.5): 2.72
ACD/BCF (pH 5.5): 68.95
ACD/KOC (pH 5.5): 720.52
ACD/LogD (pH 7.4): 2.72
ACD/BCF (pH 7.4): 68.95
ACD/KOC (pH 7.4): 720.53
Polar Surface Area: 80 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 56.5±3.0 dyne/cm
Molar Volume: 181.9±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) =  2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  365.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.34E-006  (Modified Grain method)
    Subcooled liquid VP: 5.72E-005 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):  155.8
       log Kow used: 2.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  595.75 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.68E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.241E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.51  (KowWin est)
  Log Kaw used:  -5.634  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.144
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7264
   Biowin2 (Non-Linear Model)     :   0.9297
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4158  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4039  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3817
   Biowin6 (MITI Non-Linear Model):   0.1167
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2175
 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):  0.00763 Pa (5.72E-005 mm Hg)
  Log Koa (Koawin est  ): 8.144
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000393 
       Octanol/air (Koa) model:  3.42E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.014 
       Mackay model           :  0.0305 
       Octanol/air (Koa) model:  0.00273 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.0881 E-12 cm3/molecule-sec
      Half-Life =     0.885 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.618 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0223 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  228.7
      Log Koc:  2.359 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.233 (BCF = 17.11)
       log Kow used: 2.51 (estimated)

 Volatilization from Water:
    Henry LC:  5.68E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.652E+004  hours   (688.2 days)
    Half-Life from Model Lake : 1.803E+005  hours   (7513 days)

 Removal In Wastewater Treatment:
    Total removal:               3.13  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.02  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       0.298           21.2         1000       
   Water     18.5            900          1000       
   Soil      81              1.8e+003     1000       
   Sediment  0.155           8.1e+003     0          
     Persistence Time: 1.3e+003 hr

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