ChemSpider 2D Image | 2-(Dichloromethyl)-5-phenylthieno[2,3-d]pyrimidin-4(3H)-one | C13H8Cl2N2OS

2-(Dichloromethyl)-5-phenylthieno[2,3-d]pyrimidin-4(3H)-one

  • Molecular FormulaC13H8Cl2N2OS
  • Average mass311.186 Da
  • Monoisotopic mass309.973450 Da
  • ChemSpider ID745408

More details:

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

2-(Dichlormethyl)-5-phenylthieno[2,3-d]pyrimidin-4(3H)-on [German] [ACD/IUPAC Name]
2-(Dichloromethyl)-5-phenylthieno[2,3-d]pyrimidin-4(3H)-one [ACD/IUPAC Name]
2-(Dichlorométhyl)-5-phénylthiéno[2,3-d]pyrimidin-4(3H)-one [French] [ACD/IUPAC Name]
Thieno[2,3-d]pyrimidin-4(3H)-one, 2-(dichloromethyl)-5-phenyl- [ACD/Index Name]
2-(dichloromethyl)-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
724746-33-2 [RN]
AC1LGWEF
AJKBRUKJZJQOGQ-UHFFFAOYSA-N
MCULE-9322737069
MolPort-002-849-423

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

AR-434/42808044 [DBID]
ZINC00388011 [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: 2.96
    ACD/LogD (pH 5.5): 3.17
    ACD/BCF (pH 5.5): 149.89
    ACD/KOC (pH 5.5): 1256.03
    ACD/LogD (pH 7.4): 3.16
    ACD/BCF (pH 7.4): 147.79
    ACD/KOC (pH 7.4): 1238.43
    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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44E-012  (Modified Grain method)
    Subcooled liquid VP: 5.66E-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):  3.475
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56.801 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.51E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.875E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -9.989  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.069
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7149
   Biowin2 (Non-Linear Model)     :   0.3486
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1329  (months      )
   Biowin4 (Primary Survey Model) :   3.4079  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0862
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2814
 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):  7.55E-008 Pa (5.66E-010 mm Hg)
  Log Koa (Koawin est  ): 14.069
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  39.8 
       Octanol/air (Koa) model:  28.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.2878 E-12 cm3/molecule-sec
      Half-Life =     0.527 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.327 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    :  1.487E+004
      Log Koc:  4.172 

 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 = 2.440 (BCF = 275.5)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  2.51E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.115E+008  hours   (1.715E+007 days)
    Half-Life from Model Lake : 4.489E+009  hours   (1.87E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       0.0252          12.7         1000       
   Water     8.79            1.44e+003    1000       
   Soil      88              2.88e+003    1000       
   Sediment  3.2             1.3e+004     0          
     Persistence Time: 2.77e+003 hr

    Click to predict properties on the Chemicalize site


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