ChemSpider 2D Image | 4-(2-{(2E)-2-[(2,7-Diethoxy-1-naphthyl)methylene]hydrazino}-5-fluoro-4-pyrimidinyl)morpholine | C23H26FN5O3

4-(2-{(2E)-2-[(2,7-Diethoxy-1-naphthyl)methylene]hydrazino}-5-fluoro-4-pyrimidinyl)morpholine

  • Molecular FormulaC23H26FN5O3
  • Average mass439.483 Da
  • Monoisotopic mass439.201965 Da
  • ChemSpider ID7961284

  • Double-bond stereo - Double-bond stereo

More details:

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

1-Naphthalenecarboxaldehyde, 2,7-diethoxy-, 2-[5-fluoro-4-(4-morpholinyl)-2-pyrimidinyl]hydrazone [ACD/Index Name]
4-(2-{(2E)-2-[(2,7-Diethoxy-1-naphthyl)methylen]hydrazino}-5-fluor-4-pyrimidinyl)morpholin [German] [ACD/IUPAC Name]
4-(2-{(2E)-2-[(2,7-Diethoxy-1-naphthyl)methylene]hydrazino}-5-fluoro-4-pyrimidinyl)morpholine [ACD/IUPAC Name]
4-(2-{(2E)-2-[(2,7-Diéthoxy-1-naphtyl)méthylène]hydrazino}-5-fluoro-4-pyrimidinyl)morpholine [French] [ACD/IUPAC Name]
4-(2-{(2E)-2-[(2,7-diethoxynaphthalen-1-yl)methylidene]hydrazinyl}-5-fluoropyrimidin-4-yl)morpholine
N-(2,7-Diethoxy-naphthalen-1-ylmethylene)-N'-(5-fluoro-4-morpholin-4-yl-pyrimidin-2-yl)-hydrazine

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

Density: 1.3±0.1 g/cm3
Boiling Point: 653.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.3±3.0 kJ/mol
Flash Point: 349.1±34.3 °C
Index of Refraction: 1.615
Molar Refractivity: 118.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.05
ACD/LogD (pH 5.5): 3.46
ACD/BCF (pH 5.5): 216.29
ACD/KOC (pH 5.5): 1372.90
ACD/LogD (pH 7.4): 3.72
ACD/BCF (pH 7.4): 391.36
ACD/KOC (pH 7.4): 2484.17
Polar Surface Area: 81 Å2
Polarizability: 46.9±0.5 10-24cm3
Surface Tension: 45.3±7.0 dyne/cm
Molar Volume: 338.7±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) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.96E-012  (Modified Grain method)
    Subcooled liquid VP: 1.18E-009 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):  1.93
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.322 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.05E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.786E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -11.607  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.067
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5605
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4413  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0836  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0528
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2667
 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):  1.57E-007 Pa (1.18E-009 mm Hg)
  Log Koa (Koawin est  ): 15.067
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.1 
       Octanol/air (Koa) model:  286 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 289.8791 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.567 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.662E+004
      Log Koc:  4.425 

 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 = 1.963 (BCF = 91.89)
       log Kow used: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  6.05E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.029E+010  hours   (8.453E+008 days)
    Half-Life from Model Lake : 2.213E+011  hours   (9.222E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              12.15  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    11.98  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       0.000129        0.886        1000       
   Water     4.94            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  0.481           3.89e+004    0          
     Persistence Time: 7.44e+003 hr

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