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ChemSpider 2D Image | 4-Chloro-2-methyl-6-phenylthieno[2,3-d]pyrimidine | C13H9ClN2S

4-Chloro-2-methyl-6-phenylthieno[2,3-d]pyrimidine

  • Molecular FormulaC13H9ClN2S
  • Average mass260.742 Da
  • Monoisotopic mass260.017487 Da
  • ChemSpider ID613734

More details:

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

4-Chlor-2-methyl-6-phenylthieno[2,3-d]pyrimidin [German] [ACD/IUPAC Name]
4-Chloro-2-methyl-6-phenylthieno[2,3-d]pyrimidine [ACD/IUPAC Name]
4-Chloro-2-méthyl-6-phénylthiéno[2,3-d]pyrimidine [French] [ACD/IUPAC Name]
Thieno[2,3-d]pyrimidine, 4-chloro-2-methyl-6-phenyl- [ACD/Index Name]
125660-99-3 [RN]
4-Chloro-2-methyl-6-phenyl-thieno[2,3-d]pyrimidine
4-chloro-2-methyl-6-phenylthiopheno[2,3-d]pyrimidine
AC1LDZP5
AC1Q2P6P
AGN-PC-0JV6HM
More...

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

AF-399/40684392 [DBID]
EU-0009086 [DBID]
IFLab1_005115 [DBID]
ZINC00087614 [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: 351.6±24.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.3±3.0 kJ/mol
    Flash Point: 166.4±22.9 °C
    Index of Refraction: 1.681
    Molar Refractivity: 73.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 4.58
    ACD/LogD (pH 5.5): 4.18
    ACD/BCF (pH 5.5): 890.30
    ACD/KOC (pH 5.5): 4496.53
    ACD/LogD (pH 7.4): 4.18
    ACD/BCF (pH 7.4): 890.33
    ACD/KOC (pH 7.4): 4496.64
    Polar Surface Area: 54 Å2
    Polarizability: 28.9±0.5 10-24cm3
    Surface Tension: 56.6±3.0 dyne/cm
    Molar Volume: 193.0±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) =  3.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.62E-007  (Modified Grain method)
    Subcooled liquid VP: 7.22E-006 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):  9.774
       log Kow used: 3.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.1123 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.13E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.197E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.89  (KowWin est)
  Log Kaw used:  -4.601  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.491
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6238
   Biowin2 (Non-Linear Model)     :   0.4175
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3635  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2426  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0334
   Biowin6 (MITI Non-Linear Model):   0.0149
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2924
 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):  0.000963 Pa (7.22E-006 mm Hg)
  Log Koa (Koawin est  ): 8.491
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00312 
       Octanol/air (Koa) model:  7.6E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.101 
       Mackay model           :  0.2 
       Octanol/air (Koa) model:  0.00605 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.6191 E-12 cm3/molecule-sec
      Half-Life =     0.349 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.192 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.15 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.092E+004
      Log Koc:  4.038 

 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 = 2.297 (BCF = 198.1)
       log Kow used: 3.89 (estimated)

 Volatilization from Water:
    Henry LC:  6.13E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1544  hours   (64.33 days)
    Half-Life from Model Lake : 1.698E+004  hours   (707.4 days)

 Removal In Wastewater Treatment:
    Total removal:              25.33  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    25.02  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.291           8.38         1000       
   Water     16.6            900          1000       
   Soil      80.1            1.8e+003     1000       
   Sediment  3.02            8.1e+003     0          
     Persistence Time: 1.14e+003 hr

    Click to predict properties on the Chemicalize site


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