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Search term: MF = 'C_{15}H_{13}ClN_{2}OS'
ChemSpider 2D Image | 2-(Chloromethyl)-6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4(3H)-one | C15H13ClN2OS

2-(Chloromethyl)-6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4(3H)-one

  • Molecular FormulaC15H13ClN2OS
  • Average mass304.794 Da
  • Monoisotopic mass304.043701 Da
  • ChemSpider ID1557176

More details:

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

2-(Chlormethyl)-6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4(3H)-on [German] [ACD/IUPAC Name]
2-(chloromethyl)-6-methyl-5-(4-methylphenyl)-1H,4H-thieno[2,3-d]pyrimidin-4-one
2-(Chloromethyl)-6-methyl-5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4(3H)-one [ACD/IUPAC Name]
2-(Chlorométhyl)-6-méthyl-5-(4-méthylphényl)thiéno[2,3-d]pyrimidin-4(3H)-one [French] [ACD/IUPAC Name]
742120-00-9 [RN]
Thieno[2,3-d]pyrimidin-4(3H)-one, 2-(chloromethyl)-6-methyl-5-(4-methylphenyl)- [ACD/Index Name]
2-(chloromethyl)-6-methyl-5-(4-methylphenyl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
MFCD05262043 [MDL number]

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

ZINC02616119 [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: 1.690
Molar Refractivity: 83.0±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.29
ACD/LogD (pH 5.5): 3.16
ACD/BCF (pH 5.5): 147.65
ACD/KOC (pH 5.5): 1242.62
ACD/LogD (pH 7.4): 3.16
ACD/BCF (pH 7.4): 147.38
ACD/KOC (pH 7.4): 1240.40
Polar Surface Area: 70 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 49.9±7.0 dyne/cm
Molar Volume: 217.3±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) =  4.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-012  (Modified Grain method)
    Subcooled liquid VP: 2.8E-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):  0.6278
       log Kow used: 4.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.4042 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.68E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.580E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.99  (KowWin est)
  Log Kaw used:  -9.450  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.440
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8105
   Biowin2 (Non-Linear Model)     :   0.6622
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1485  (months      )
   Biowin4 (Primary Survey Model) :   3.3758  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0983
   Biowin6 (MITI Non-Linear Model):   0.0110
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8457
 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):  3.73E-008 Pa (2.8E-010 mm Hg)
  Log Koa (Koawin est  ): 14.440
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  80.4 
       Octanol/air (Koa) model:  67.6 
   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 =  15.0603 E-12 cm3/molecule-sec
      Half-Life =     0.710 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.523 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    :  2.523E+004
      Log Koc:  4.402 

 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 = 3.144 (BCF = 1393)
       log Kow used: 4.99 (estimated)

 Volatilization from Water:
    Henry LC:  8.68E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.178E+008  hours   (4.907E+006 days)
    Half-Life from Model Lake : 1.285E+009  hours   (5.353E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              77.38  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    76.71  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       0.0836          17           1000       
   Water     6.98            1.44e+003    1000       
   Soil      72.1            2.88e+003    1000       
   Sediment  20.8            1.3e+004     0          
     Persistence Time: 2.99e+003 hr

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