ChemSpider 2D Image | 2-(Chloromethyl)-5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4(1H)-one | C13H8Cl2N2OS

2-(Chloromethyl)-5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4(1H)-one

  • Molecular FormulaC13H8Cl2N2OS
  • Average mass311.186 Da
  • Monoisotopic mass309.973450 Da
  • ChemSpider ID3045825

More details:

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

2-(Chlormethyl)-5-(4-chlorphenyl)thieno[2,3-d]pyrimidin-4(1H)-on [German] [ACD/IUPAC Name]
2-(Chloromethyl)-5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4(1H)-one [ACD/IUPAC Name]
2-(Chlorométhyl)-5-(4-chlorophényl)thiéno[2,3-d]pyrimidin-4(1H)-one [French] [ACD/IUPAC Name]
91225-69-3 [RN]
Thieno[2,3-d]pyrimidin-4(3H)-one, 2-(chloromethyl)-5-(4-chlorophenyl)- [ACD/Index Name]
2-(chloromethyl)-5-(4-chlorophenyl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
2-(chloromethyl)-5-(4-chlorophenyl)-3-hydrothiopheno[2,3-d]pyrimidin-4-one
MFCD03968049 [MDL number]

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

ZINC03887251 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.736
Molar Refractivity: 78.8±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.94
ACD/LogD (pH 5.5): 3.20
ACD/BCF (pH 5.5): 159.14
ACD/KOC (pH 5.5): 1308.41
ACD/LogD (pH 7.4): 3.01
ACD/BCF (pH 7.4): 101.31
ACD/KOC (pH 7.4): 832.91
Polar Surface Area: 70 Å2
Polarizability: 31.2±0.5 10-24cm3
Surface Tension: 59.2±7.0 dyne/cm
Molar Volume: 196.2±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) =  4.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-012  (Modified Grain method)
    Subcooled liquid VP: 3.67E-010 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):  1.395
       log Kow used: 4.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.936 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.28E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.197E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.54  (KowWin est)
  Log Kaw used:  -9.666  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.206
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5157
   Biowin2 (Non-Linear Model)     :   0.0700
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0775  (months      )
   Biowin4 (Primary Survey Model) :   3.3382  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0108
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5999
 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):  4.89E-008 Pa (3.67E-010 mm Hg)
  Log Koa (Koawin est  ): 14.206
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  61.3 
       Octanol/air (Koa) model:  39.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.6237 E-12 cm3/molecule-sec
      Half-Life =     0.785 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.421 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.526E+004
      Log Koc:  4.184 

 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 = 2.797 (BCF = 627.1)
       log Kow used: 4.54 (estimated)

 Volatilization from Water:
    Henry LC:  5.28E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.956E+008  hours   (8.15E+006 days)
    Half-Life from Model Lake : 2.134E+009  hours   (8.891E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              58.12  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    57.58  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       0.0621          18.8         1000       
   Water     8.24            1.44e+003    1000       
   Soil      82.8            2.88e+003    1000       
   Sediment  8.93            1.3e+004     0          
     Persistence Time: 2.8e+003 hr

Click to predict properties on the Chemicalize site


Advertisement