ChemSpider 2D Image | MFCD03510046 | C21H23N5O2

MFCD03510046

  • Molecular FormulaC21H23N5O2
  • Average mass377.440 Da
  • Monoisotopic mass377.185181 Da
  • ChemSpider ID11969700

More details:

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

2H-Dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxamide, 1-cyclohexyl-1,5-dihydro-2-imino-5-oxo-N-2-propen-1-yl- [ACD/Index Name]
MFCD03510046
N-Allyl-1-cyclohexyl-2-imino-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidin-3-carboxamid [German] [ACD/IUPAC Name]
N-Allyl-1-cyclohexyl-2-imino-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxamide [ACD/IUPAC Name]
N-Allyl-1-cyclohexyl-2-imino-5-oxo-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxamide [French] [ACD/IUPAC Name]
(1-cyclohexyl-2-imino-5-oxo(1,6-dihydropyridino[1,2-a]pyridino[2,3-d]pyrimidin-3-yl))-N-prop-2-enylcarboxamide
1-cyclohexyl-2-imino-5-oxo-N-(prop-2-en-1-yl)-1,5-dihydro-2H-dipyrido[1,2-a:2',3'-d]pyrimidine-3-carboxamide
1-cyclohexyl-2-imino-5-oxo-N-prop-2-enyldipyrido[1,2-d:3',4'-f]pyrimidine-3-carboxamide
618078-18-5 [RN]
N-ALLYL-1-CYCLOHEXYL-2-IMINO-5-OXO-1,5-DIHYDRO-2H-DIPYRIDO[1,2-A:2,3-D]PYRIMIDINE-3-CARBOXAMIDE

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: 1.693
Molar Refractivity: 106.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.66
ACD/LogD (pH 5.5): -0.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.10
ACD/LogD (pH 7.4): 0.84
ACD/BCF (pH 7.4): 2.41
ACD/KOC (pH 7.4): 61.04
Polar Surface Area: 89 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 57.3±7.0 dyne/cm
Molar Volume: 277.9±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) =  -0.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  611.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.61E-014  (Modified Grain method)
    Subcooled liquid VP: 3.66E-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):  527.7
       log Kow used: -0.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  83.581 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.103E-017 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)         :   0.9882
   Biowin2 (Non-Linear Model)     :   0.9540
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2566  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7140  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0525
   Biowin6 (MITI Non-Linear Model):   0.0075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4225
 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):  4.88E-009 Pa (3.66E-011 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  615 
       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 = 257.6054 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.895 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.185000 E-17 cm3/molecule-sec
      Half-Life =     0.524 Days (at 7E11 mol/cm3)
      Half-Life =     12.588 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    :  6.258E+004
      Log Koc:  4.796 

 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: -0.48 (estimated)

 Volatilization from Water:
    Henry LC:  8.1E-017 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.404E+013  hours   (5.849E+011 days)
    Half-Life from Model Lake : 1.531E+014  hours   (6.381E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       5.04e-005       0.923        1000       
   Water     46.2            900          1000       
   Soil      53.7            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 975 hr

Click to predict properties on the Chemicalize site


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