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Search term: MF = 'C_{18}H_{11}ClN_{4}OS'
ChemSpider 2D Image | 4-Chloro-7-ethoxy-9-phenylpyrido[3',2':4,5]thieno[3,2-d]pyrimidine-8-carbonitrile | C18H11ClN4OS

4-Chloro-7-ethoxy-9-phenylpyrido[3',2':4,5]thieno[3,2-d]pyrimidine-8-carbonitrile

  • Molecular FormulaC18H11ClN4OS
  • Average mass366.824 Da
  • Monoisotopic mass366.034210 Da
  • ChemSpider ID13086310

More details:

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

4-Chlor-7-ethoxy-9-phenylpyrido[3',2':4,5]thieno[3,2-d]pyrimidin-8-carbonitril [German] [ACD/IUPAC Name]
4-Chloro-7-ethoxy-9-phenylpyrido[3',2':4,5]thieno[3,2-d]pyrimidine-8-carbonitrile [ACD/IUPAC Name]
4-Chloro-7-éthoxy-9-phénylpyrido[3',2':4,5]thiéno[3,2-d]pyrimidine-8-carbonitrile [French] [ACD/IUPAC Name]
Pyrido[3',2':4,5]thieno[3,2-d]pyrimidine-8-carbonitrile, 4-chloro-7-ethoxy-9-phenyl- [ACD/Index Name]
217955-89-0 [RN]
4-chloro-7-ethoxy-9-phenylpyrido[2,3]thieno[2,4-d]pyrimidine-8-carbonitrile
LSDZXEJZIYIEDZ-UHFFFAOYSA-N

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 609.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.5±3.0 kJ/mol
    Flash Point: 322.4±31.5 °C
    Index of Refraction: 1.737
    Molar Refractivity: 98.5±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.57
    ACD/LogD (pH 5.5): 3.82
    ACD/BCF (pH 5.5): 467.38
    ACD/KOC (pH 5.5): 2834.73
    ACD/LogD (pH 7.4): 3.82
    ACD/BCF (pH 7.4): 467.54
    ACD/KOC (pH 7.4): 2835.69
    Polar Surface Area: 100 Å2
    Polarizability: 39.0±0.5 10-24cm3
    Surface Tension: 84.2±5.0 dyne/cm
    Molar Volume: 245.1±5.0 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) =  4.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.24E-011  (Modified Grain method)
    Subcooled liquid VP: 3.49E-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):  0.07447
       log Kow used: 4.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.036443 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.76E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.452E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.03  (KowWin est)
  Log Kaw used:  -9.628  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.658
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8029
   Biowin2 (Non-Linear Model)     :   0.9447
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8493  (months      )
   Biowin4 (Primary Survey Model) :   3.1512  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0405
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8449
 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):  4.65E-007 Pa (3.49E-009 mm Hg)
  Log Koa (Koawin est  ): 13.658
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.45 
       Octanol/air (Koa) model:  11.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.0216 E-12 cm3/molecule-sec
      Half-Life =     0.763 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.154 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.333E+004
      Log Koc:  4.802 

 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 = 2.404 (BCF = 253.7)
       log Kow used: 4.03 (estimated)

 Volatilization from Water:
    Henry LC:  5.76E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.947E+008  hours   (8.112E+006 days)
    Half-Life from Model Lake : 2.124E+009  hours   (8.849E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              31.45  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.12  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       0.00984         18.3         1000       
   Water     8.57            1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  2.76            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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