ChemSpider 2D Image | (2R)-7-Isopropyl-2-(2-methylphenyl)-4-oxo-1,2,3,4,5,6,7,8-octahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-7-ium | C19H24N3OS

(2R)-7-Isopropyl-2-(2-methylphenyl)-4-oxo-1,2,3,4,5,6,7,8-octahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-7-ium

  • Molecular FormulaC19H24N3OS
  • Average mass342.478 Da
  • Monoisotopic mass342.163452 Da
  • ChemSpider ID5612825

  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-7-Isopropyl-2-(2-methylphenyl)-4-oxo-1,2,3,4,5,6,7,8-octahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-7-ium [ACD/IUPAC Name]
(2R)-7-Isopropyl-2-(2-methylphenyl)-4-oxo-1,2,3,4,5,6,7,8-octahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-7-ium [German] [ACD/IUPAC Name]
(2R)-7-Isopropyl-2-(2-méthylphényl)-4-oxo-1,2,3,4,5,6,7,8-octahydropyrido[4',3':4,5]thiéno[2,3-d]pyrimidin-7-ium [French] [ACD/IUPAC Name]
Pyrido[4',3':4,5]thieno[2,3-d]pyrimidinium, 1,2,3,4,5,6,7,8-octahydro-7-(1-methylethyl)-2-(2-methylphenyl)-4-oxo-, (2R)- [ACD/Index Name]

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

ZINC04554028 [DBID]

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

Density:
Boiling Point: 606.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.2±3.0 kJ/mol
Flash Point: 320.6±31.5 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.31
ACD/LogD (pH 5.5): 0.92
ACD/BCF (pH 5.5): 1.05
ACD/KOC (pH 5.5): 10.60
ACD/LogD (pH 7.4): 2.49
ACD/BCF (pH 7.4): 39.17
ACD/KOC (pH 7.4): 396.35
Polar Surface Area: 74 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.23E-011  (Modified Grain method)
    Subcooled liquid VP: 5.87E-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):  65.34
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  79625 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.909E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -10.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.655
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7984
   Biowin2 (Non-Linear Model)     :   0.5781
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0851  (months      )
   Biowin4 (Primary Survey Model) :   3.2473  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1548
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0348
 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):  7.83E-007 Pa (5.87E-009 mm Hg)
  Log Koa (Koawin est  ): 12.655
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.83 
       Octanol/air (Koa) model:  1.11 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.989 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 368.4643 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.901 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.568750 E-17 cm3/molecule-sec
      Half-Life =     0.151 Days (at 7E11 mol/cm3)
      Half-Life =      3.634 Hrs
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.063E+005
      Log Koc:  5.027 

 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 = 1.129 (BCF = 13.45)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.519E+008  hours   (3.55E+007 days)
    Half-Life from Model Lake : 9.293E+009  hours   (3.872E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  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       0.0016          0.585        1000       
   Water     16.8            1.44e+003    1000       
   Soil      83              2.88e+003    1000       
   Sediment  0.114           1.3e+004     0          
     Persistence Time: 2.13e+003 hr

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