N-[(2E)-3-Cyano-1-(3-ethoxypropyl)-10-methyl-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidin-2-ylidene]-3,4-dimethylbenzamide

Molecular FormulaC₂₇H₂₇N₅O₃
Average mass469.535 Da
Monoisotopic mass469.211395 Da
ChemSpider ID1526733

- Double-bond stereo

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Names and Synonyms

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

Benzamide, N-[(2E)-3-cyano-1-(3-ethoxypropyl)-1,5-dihydro-10-methyl-5-oxo-2H-dipyrido[1,2-a:2',3'-d]pyrimidin-2-ylidene]-3,4-dimethyl- [ACD/Index Name]

N-[(2E)-3-Cyan-1-(3-ethoxypropyl)-10-methyl-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidin-2-yliden]-3,4-dimethylbenzamid [German] [ACD/IUPAC Name]

N-[(2E)-3-Cyano-1-(3-ethoxypropyl)-10-methyl-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidin-2-ylidene]-3,4-dimethylbenzamide [ACD/IUPAC Name]

N-[(2E)-3-Cyano-1-(3-éthoxypropyl)-10-méthyl-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidin-2-ylidène]-3,4-diméthylbenzamide [French] [ACD/IUPAC Name]

(E)-N-(3-cyano-1-(3-ethoxypropyl)-10-methyl-5-oxo-1H-dipyrido[1,2-a:2',3'-d]pyrimidin-2(5H)-ylidene)-3,4-dimethylbenzamide

848064-51-7 [RN]

N-[3-cyano-1-(3-ethoxypropyl)-10-methyl-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2,3-d]pyrimidin-2-ylidene]-3,4-dimethylbenzamide

N-[3-Cyano-1-(3-ethoxy-propyl)-8-methyl-10-oxo-1,10-dihydro-1,9,10a-triaza-anthracen-2-ylidene]-3,4-dimethyl-benzamide

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:	1.2±0.1 g/cm³
Boiling Point:	619.4±65.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization:	91.8±3.0 kJ/mol
Flash Point:	328.4±34.3 °C
Index of Refraction:	1.633
Molar Refractivity:	135.1±0.5 cm³
#H bond acceptors:	8
#H bond donors:	0
#Freely Rotating Bonds:	8
#Rule of 5 Violations:	0

ACD/LogP:	3.07
ACD/LogD (pH 5.5):	3.12
ACD/BCF (pH 5.5):	139.22
ACD/KOC (pH 5.5):	1191.45
ACD/LogD (pH 7.4):	3.12
ACD/BCF (pH 7.4):	139.22
ACD/KOC (pH 7.4):	1191.45
Polar Surface Area:	98 Å²
Polarizability:	53.5±0.5 10^-24cm³
Surface Tension:	47.6±7.0 dyne/cm
Molar Volume:	378.0±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  673.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  293.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.77E-016  (Modified Grain method)
    Subcooled liquid VP: 8.54E-013 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):  3.792
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40.508 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.429E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -13.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.908
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8031
   Biowin2 (Non-Linear Model)     :   0.8024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8666  (months      )
   Biowin4 (Primary Survey Model) :   3.1637  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1542
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3682
 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):  1.14E-010 Pa (8.54E-013 mm Hg)
  Log Koa (Koawin est  ): 15.908
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.63E+004 
       Octanol/air (Koa) model:  1.99E+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 = 177.5818 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.723 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.448750 E-17 cm3/molecule-sec
      Half-Life =     0.210 Days (at 7E11 mol/cm3)
      Half-Life =      5.048 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    :  8.846E+005
      Log Koc:  5.947 

 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 = 1.289 (BCF = 19.44)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.103E+012  hours   (4.597E+010 days)
    Half-Life from Model Lake : 1.203E+013  hours   (5.015E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  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       0.0104          1.12         1000       
   Water     15.4            1.44e+003    1000       
   Soil      84.5            2.88e+003    1000       
   Sediment  0.154           1.3e+004     0          
     Persistence Time: 2.02e+003 hr

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N-[(2E)-3-Cyano-1-(3-ethoxypropyl)-10-methyl-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidin-2-ylidene]-3,4-dimethylbenzamide

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