ChemSpider 2D Image | N-[(2Z)-2-{[(4-Fluorobenzyl)amino](hydroxy)methylene}-3,4-dioxo-3,4,6,7,9,10-hexahydro-2H-pyrimido[1,2-d][1,4]oxazepin-10-yl]-N,N',N'-trimethylethanediamide | C21H24FN5O6

N-[(2Z)-2-{[(4-Fluorobenzyl)amino](hydroxy)methylene}-3,4-dioxo-3,4,6,7,9,10-hexahydro-2H-pyrimido[1,2-d][1,4]oxazepin-10-yl]-N,N',N'-trimethylethanediamide

  • Molecular FormulaC21H24FN5O6
  • Average mass461.444 Da
  • Monoisotopic mass461.171051 Da
  • ChemSpider ID10123580

  • Double-bond stereo - Double-bond stereo

More details:

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

Ethanediamide, N1-[(2Z)-2-[[[(4-fluorophenyl)methyl]amino]hydroxymethylene]-3,4,6,7,9,10-hexahydro-3,4-dioxo-2H-pyrimido[1,2-d][1,4]oxazepin-10-yl]-N1,N2,N2-trimethyl- [ACD/Index Name]
N-[(2Z)-2-{[(4-Fluorbenzyl)amino](hydroxy)methylen}-3,4-dioxo-3,4,6,7,9,10-hexahydro-2H-pyrimido[1,2-d][1,4]oxazepin-10-yl]-N,N',N'-trimethylethandiamid [German] [ACD/IUPAC Name]
N-[(2Z)-2-{[(4-Fluorobenzyl)amino](hydroxy)methylene}-3,4-dioxo-3,4,6,7,9,10-hexahydro-2H-pyrimido[1,2-d][1,4]oxazepin-10-yl]-N,N',N'-trimethylethanediamide [ACD/IUPAC Name]
N-[(2Z)-2-{[(4-Fluorobenzyl)amino](hydroxy)méthylène}-3,4-dioxo-3,4,6,7,9,10-hexahydro-2H-pyrimido[1,2-d][1,4]oxazépin-10-yl]-N,N',N'-triméthyléthanediamide [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 587.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.2±3.0 kJ/mol
Flash Point: 308.9±32.9 °C
Index of Refraction: 1.636
Molar Refractivity: 114.6±0.5 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -2.24
ACD/LogD (pH 5.5): -2.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.35
ACD/LogD (pH 7.4): -3.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 132 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 54.3±7.0 dyne/cm
Molar Volume: 319.8±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) =  -3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  692.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-019  (Modified Grain method)
    Subcooled liquid VP: 1.63E-016 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):  1.477e+005
       log Kow used: -3.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.303E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.96  (KowWin est)
  Log Kaw used:  -25.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.342
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3135
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7856  (months      )
   Biowin4 (Primary Survey Model) :   3.9747  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0175
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7631
 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):  2.17E-014 Pa (1.63E-016 mm Hg)
  Log Koa (Koawin est  ): 21.342
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.38E+008 
       Octanol/air (Koa) model:  5.4E+008 
   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 = 187.9951 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.683 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  558.8
      Log Koc:  2.747 

 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: -3.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.031E+024  hours   (4.295E+022 days)
    Half-Life from Model Lake : 1.125E+025  hours   (4.686E+023 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.78e-010       1.35         1000       
   Water     49.5            1.44e+003    1000       
   Soil      50.4            2.88e+003    1000       
   Sediment  0.0962          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

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