ChemSpider 2D Image | Methyl 2-(chloromethyl)-5-(2-methoxy-2-oxoethyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate | C12H11ClN2O5S

Methyl 2-(chloromethyl)-5-(2-methoxy-2-oxoethyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate

  • Molecular FormulaC12H11ClN2O5S
  • Average mass330.744 Da
  • Monoisotopic mass330.007721 Da
  • ChemSpider ID4143839

More details:






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

2-(Chlorométhyl)-5-(2-méthoxy-2-oxoéthyl)-4-oxo-3,4-dihydrothiéno[2,3-d]pyrimidine-6-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 2-(chloromethyl)-5-(2-methoxy-2-oxoethyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxylate [ACD/IUPAC Name]
Methyl-2-(chlormethyl)-5-(2-methoxy-2-oxoethyl)-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-6-carboxylat [German] [ACD/IUPAC Name]
Thieno[2,3-d]pyrimidine-5-acetic acid, 2-(chloromethyl)-3,4-dihydro-6-(methoxycarbonyl)-4-oxo-, methyl ester [ACD/Index Name]
2-?(chloromethyl)?-?1,?4-?dihydro-?6-?(methoxycarbonyl)?-?4-?oxo-Thieno[2,?3-?d]?pyrimidine-?5-?acetic acid?, methyl ester
854357-39-4 [RN]
methyl 2-(chloromethyl)-5-(2-methoxy-2-oxoethyl)-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxylate
methyl 2-[2-(chloromethyl)-6-(methoxycarbonyl)-4-oxo-3-hydrothiopheno[2,3-d]py rimidin-5-yl]acetate
MFCD06655909 [MDL number]

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

ZINC03888425 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.666
Molar Refractivity: 76.2±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.27
ACD/LogD (pH 5.5): 0.96
ACD/BCF (pH 5.5): 3.18
ACD/KOC (pH 5.5): 79.63
ACD/LogD (pH 7.4): 0.96
ACD/BCF (pH 7.4): 3.14
ACD/KOC (pH 7.4): 78.79
Polar Surface Area: 122 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 58.0±7.0 dyne/cm
Molar Volume: 205.2±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) =  2.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.8E-012  (Modified Grain method)
    Subcooled liquid VP: 1.47E-009 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):  141.7
       log Kow used: 2.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14842 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.57E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.396E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.06  (KowWin est)
  Log Kaw used:  -13.193  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.253
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0919
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4464  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8648  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5379
   Biowin6 (MITI Non-Linear Model):   0.1766
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3423
 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):  1.96E-007 Pa (1.47E-009 mm Hg)
  Log Koa (Koawin est  ): 15.253
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.3 
       Octanol/air (Koa) model:  440 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.4088 E-12 cm3/molecule-sec
      Half-Life =     4.440 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    53.285 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  101
      Log Koc:  2.004 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.545E-001  L/mol-sec
  Kb Half-Life at pH 8:      31.525  days   
  Kb Half-Life at pH 7:     315.252  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.884 (BCF = 7.649)
       log Kow used: 2.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.57E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.782E+011  hours   (2.826E+010 days)
    Half-Life from Model Lake : 7.399E+012  hours   (3.083E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.30  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.21  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       1.4e-005        107          1000       
   Water     22              900          1000       
   Soil      77.9            1.8e+003     1000       
   Sediment  0.0912          8.1e+003     0          
     Persistence Time: 1.45e+003 hr




                    

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