ChemSpider 2D Image | Ethyl (2Z)-1-methyl-2-[(3-methylbenzoyl)imino]-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxylate | C23H20N4O4

Ethyl (2Z)-1-methyl-2-[(3-methylbenzoyl)imino]-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxylate

  • Molecular FormulaC23H20N4O4
  • Average mass416.429 Da
  • Monoisotopic mass416.148468 Da
  • ChemSpider ID1551240

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-1-Méthyl-2-[(3-méthylbenzoyl)imino]-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxylate d'éthyle [French] [ACD/IUPAC Name]
2H-Dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxylic acid, 1,5-dihydro-1-methyl-2-[(3-methylbenzoyl)imino]-5-oxo-, ethyl ester, (2Z)- [ACD/Index Name]
Ethyl (2Z)-1-methyl-2-[(3-methylbenzoyl)imino]-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxylate [ACD/IUPAC Name]
Ethyl-(2Z)-1-methyl-2-[(3-methylbenzoyl)imino]-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidin-3-carboxylat [German] [ACD/IUPAC Name]
(Z)-ethyl 1-methyl-2-((3-methylbenzoyl)imino)-5-oxo-2,5-dihydro-1H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxylate
1-Methyl-2-(3-methyl-benzoylimino)-10-oxo-1,10-dihydro-2H-1,9,10a-triaza-anthracene-3-carboxylic acid ethyl ester
534565-41-8 [RN]
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
ethyl (2Z)-1-methyl-2-{[(3-methylphenyl)carbonyl]imino}-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxylate
ethyl 1-methyl-2-[(3-methylbenzoyl)imino]-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxylate [ACD/IUPAC Name]

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

ChemDiv3_007655 [DBID]
EU-0088146 [DBID]
ZINC02494477 [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: 579.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.6±3.0 kJ/mol
Flash Point: 304.0±32.9 °C
Index of Refraction: 1.656
Molar Refractivity: 115.8±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.64
ACD/LogD (pH 5.5): 1.87
ACD/BCF (pH 5.5): 15.58
ACD/KOC (pH 5.5): 248.41
ACD/LogD (pH 7.4): 1.87
ACD/BCF (pH 7.4): 15.58
ACD/KOC (pH 7.4): 248.42
Polar Surface Area: 92 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 51.5±7.0 dyne/cm
Molar Volume: 315.2±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) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  595.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.8E-013  (Modified Grain method)
    Subcooled liquid VP: 9.61E-011 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):  71.66
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  153.68 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.141E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9883
   Biowin2 (Non-Linear Model)     :   0.9884
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2900  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6128  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0991
   Biowin6 (MITI Non-Linear Model):   0.0084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8142
 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):  1.28E-008 Pa (9.61E-011 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  234 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 175.0099 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.733 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.620000 E-17 cm3/molecule-sec
      Half-Life =     0.707 Days (at 7E11 mol/cm3)
      Half-Life =     16.978 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    :  6.389E+005
      Log Koc:  5.805 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.678 (BCF = 4.767)
       log Kow used: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-015 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:  5.58E+011  hours   (2.325E+010 days)
    Half-Life from Model Lake : 6.088E+012  hours   (2.537E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       0.000358        1.35         1000       
   Water     27.1            900          1000       
   Soil      72.8            1.8e+003     1000       
   Sediment  0.0843          8.1e+003     0          
     Persistence Time: 1.31e+003 hr

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