(2E)-2-Cyano-N-(1,1-dioxidotetrahydro-3-thiophenyl)-3-[9-methyl-2-(2-methylphenoxy)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]acrylamide

Molecular FormulaC₂₄H₂₂N₄O₅S
Average mass478.520 Da
Monoisotopic mass478.131104 Da
ChemSpider ID4868843

- Double-bond stereo

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Names and Synonyms

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

(2E)-2-Cyan-N-(1,1-dioxidotetrahydro-3-thiophenyl)-3-[9-methyl-2-(2-methylphenoxy)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]acrylamid [German] [ACD/IUPAC Name]

(2E)-2-Cyano-N-(1,1-dioxidotetrahydro-3-thiophenyl)-3-[9-methyl-2-(2-methylphenoxy)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]acrylamide [ACD/IUPAC Name]

(2E)-2-Cyano-N-(1,1-dioxidotetrahydrothiophen-3-yl)-3-[9-methyl-2-(2-methylphenoxy)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]acrylamide

(2E)-2-Cyano-N-(1,1-dioxydotétrahydro-3-thiophényl)-3-[9-méthyl-2-(2-méthylphénoxy)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]acrylamide [French] [ACD/IUPAC Name]

2-Propenamide, 2-cyano-3-[9-methyl-2-(2-methylphenoxy)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]-N-(tetrahydro-1,1-dioxido-3-thienyl)-, (2E)- [ACD/Index Name]

(2E)-2-cyano-N-(1,1-dioxidotetrahydro-3-thienyl)-3-[9-methyl-2-(2-methylphenoxy)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]acrylamide

(2E)-2-cyano-N-(1,1-dioxidotetrahydrothiophen-3-yl)-3-[9-methyl-2-(2-methylphenoxy)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide

(2E)-N-(1,1-dioxothiolan-3-yl)-2-cyano-3-[9-methyl-2-(2-methylphenoxy)-4-oxo(5-hydropyridino[1,2-a]pyrimidin-3-yl)]prop-2-enamide

(E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-[9-methyl-2-(2-methylphenoxy)-4-oxopyrido[1,2-a]pyrimidin-3-yl]prop-2-enamide

1270986-84-9 [RN]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

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:	1.670
Molar Refractivity:	127.4±0.5 cm³
#H bond acceptors:	9
#H bond donors:	1
#Freely Rotating Bonds:	6
#Rule of 5 Violations:	0

ACD/LogP:	0.93
ACD/LogD (pH 5.5):	0.79
ACD/BCF (pH 5.5):	2.35
ACD/KOC (pH 5.5):	64.09
ACD/LogD (pH 7.4):	0.79
ACD/BCF (pH 7.4):	2.32
ACD/KOC (pH 7.4):	63.48
Polar Surface Area:	137 Å²
Polarizability:	50.5±0.5 10^-24cm³
Surface Tension:	57.5±7.0 dyne/cm
Molar Volume:	341.1±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) =  1.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  743.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  326.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.44E-018  (Modified Grain method)
    Subcooled liquid VP: 1.13E-014 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):  74.86
       log Kow used: 1.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2843.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.48E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.734E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.00  (KowWin est)
  Log Kaw used:  -18.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.650
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4336
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8179  (months      )
   Biowin4 (Primary Survey Model) :   3.5116  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0202
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5694
 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):  1.51E-012 Pa (1.13E-014 mm Hg)
  Log Koa (Koawin est  ): 19.650
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99E+006 
       Octanol/air (Koa) model:  1.1E+007 
   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 = 175.5602 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.731 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.751000 E-17 cm3/molecule-sec
      Half-Life =     0.199 Days (at 7E11 mol/cm3)
      Half-Life =      4.782 Hrs
   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    :  4.517E+004
      Log Koc:  4.655 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.00 (estimated)

 Volatilization from Water:
    Henry LC:  5.48E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.337E+017  hours   (9.738E+015 days)
    Half-Life from Model Lake :  2.55E+018  hours   (1.062E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       1.23e-005       1.12         1000       
   Water     43.2            1.44e+003    1000       
   Soil      56.7            2.88e+003    1000       
   Sediment  0.0925          1.3e+004     0          
     Persistence Time: 1.29e+003 hr

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(2E)-2-Cyano-N-(1,1-dioxidotetrahydro-3-thiophenyl)-3-[9-methyl-2-(2-methylphenoxy)-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl]acrylamide

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