ChemSpider 2D Image | 4,4'-{6-[(2Z)-2-(2-Chlorobenzylidene)hydrazino]-2,4-pyrimidinediyl}dimorpholine | C19H23ClN6O2

4,4'-{6-[(2Z)-2-(2-Chlorobenzylidene)hydrazino]-2,4-pyrimidinediyl}dimorpholine

  • Molecular FormulaC19H23ClN6O2
  • Average mass402.878 Da
  • Monoisotopic mass402.157104 Da
  • ChemSpider ID4658669

  • Double-bond stereo - Double-bond stereo

More details:

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

4,4'-{6-[(2Z)-2-(2-Chlorbenzyliden)hydrazino]-2,4-pyrimidindiyl}dimorpholin [German] [ACD/IUPAC Name]
4,4'-{6-[(2Z)-2-(2-Chlorobenzylidene)hydrazino]-2,4-pyrimidinediyl}dimorpholine [ACD/IUPAC Name]
4,4'-{6-[(2Z)-2-(2-Chlorobenzylidène)hydrazino]-2,4-pyrimidinediyl}dimorpholine [French] [ACD/IUPAC Name]
Benzaldehyde, 2-chloro-, 2-(2,6-di-4-morpholinyl-4-pyrimidinyl)hydrazone [ACD/Index Name]

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

ZINC04591395 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 642.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.8±3.0 kJ/mol
Flash Point: 342.4±34.3 °C
Index of Refraction: 1.672
Molar Refractivity: 107.4±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.88
ACD/LogD (pH 5.5): 1.19
ACD/BCF (pH 5.5): 1.21
ACD/KOC (pH 5.5): 7.85
ACD/LogD (pH 7.4): 1.83
ACD/BCF (pH 7.4): 5.20
ACD/KOC (pH 7.4): 33.85
Polar Surface Area: 75 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 55.5±7.0 dyne/cm
Molar Volume: 287.0±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) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.4E-011  (Modified Grain method)
    Subcooled liquid VP: 1.03E-008 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):  36.6
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  377.42 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.95E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.217E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -12.546  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.776
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7319
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5753  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5056  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4578
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.6346
 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):  1.37E-006 Pa (1.03E-008 mm Hg)
  Log Koa (Koawin est  ): 14.776
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.18 
       Octanol/air (Koa) model:  147 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 351.5780 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.904 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1548
      Log Koc:  3.190 

 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 = 1.017 (BCF = 10.41)
       log Kow used: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  6.95E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.691E+011  hours   (7.045E+009 days)
    Half-Life from Model Lake : 1.845E+012  hours   (7.686E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  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       3.22e-006       0.73         1000       
   Water     17.5            4.32e+003    1000       
   Soil      82.4            8.64e+003    1000       
   Sediment  0.0981          3.89e+004    0          
     Persistence Time: 3.71e+003 hr

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