Found 2369 results

Search term: MF = 'C_{20}H_{19}N_{3}OS'
ChemSpider 2D Image | 7-Methyl-2-(2-naphthyl)-1,2,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-ol | C20H19N3OS

7-Methyl-2-(2-naphthyl)-1,2,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-ol

  • Molecular FormulaC20H19N3OS
  • Average mass349.449 Da
  • Monoisotopic mass349.124878 Da
  • ChemSpider ID2143437

More details:

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

7-Methyl-2-(2-naphthyl)-1,2,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-ol
7-Methyl-2-(2-naphthyl)-2,3,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(1H)-on [German] [ACD/IUPAC Name]
7-Methyl-2-(2-naphthyl)-2,3,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(1H)-one [ACD/IUPAC Name]
7-Méthyl-2-(2-naphtyl)-2,3,5,6,7,8-hexahydropyrido[4',3':4,5]thiéno[2,3-d]pyrimidin-4(1H)-one [French] [ACD/IUPAC Name]
Pyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4(1H)-one, 2,3,5,6,7,8-hexahydro-7-methyl-2-(2-naphthalenyl)- [ACD/Index Name]
pyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-ol, 1,2,5,6,7,8-hexahydro-7-methyl-2-(2-naphthalenyl)-
420807-31-4 [RN]
7-methyl-2-(naphthalen-2-yl)-1,2,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-ol
7-methyl-2-naphthalen-2-yl-1,2,3,5,6,8-hexahydropyrido[2,3]thieno[2,4-d]pyrimidin-4-one
7-Methyl-2-naphthalen-2-yl-1,2,5,6,7,8-hexahydro-9-thia-1,3,7-triaza-fluoren-4-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0033402.P001 [DBID]
CBMicro_033336 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 673.1±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 98.9±3.0 kJ/mol
    Flash Point: 360.9±31.5 °C
    Index of Refraction: 1.676
    Molar Refractivity: 101.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.20
    ACD/LogD (pH 5.5): 1.15
    ACD/BCF (pH 5.5): 1.76
    ACD/KOC (pH 5.5): 17.50
    ACD/LogD (pH 7.4): 2.62
    ACD/BCF (pH 7.4): 51.31
    ACD/KOC (pH 7.4): 510.69
    Polar Surface Area: 73 Å2
    Polarizability: 40.3±0.5 10-24cm3
    Surface Tension: 52.8±3.0 dyne/cm
    Molar Volume: 270.5±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-012  (Modified Grain method)
    Subcooled liquid VP: 3.42E-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):  28
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  133.53 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.52E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.168E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -13.733  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.483
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4070
   Biowin2 (Non-Linear Model)     :   0.0565
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9081  (months      )
   Biowin4 (Primary Survey Model) :   3.0841  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4869
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0481
 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):  4.56E-008 Pa (3.42E-010 mm Hg)
  Log Koa (Koawin est  ): 16.483
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  65.8 
       Octanol/air (Koa) model:  7.46E+003 
   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 = 418.5013 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.402 Min
   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    :  3.201E+004
      Log Koc:  4.505 

 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 = 1.417 (BCF = 26.13)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  4.52E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.421E+012  hours   (1.009E+011 days)
    Half-Life from Model Lake : 2.642E+013  hours   (1.101E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       1.04e-005       0.613        1000       
   Water     12.2            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  0.174           1.3e+004     0          
     Persistence Time: 2.55e+003 hr

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