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Search term: QAUOIXWYAKBGIX-DEDYPNTBSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 2-[(2E)-2-(4-Iodobenzylidene)hydrazino]-4-(4-morpholinyl)-6-(1-pyrrolidinyl)-1,3,5-triazine | C18H22IN7O

2-[(2E)-2-(4-Iodobenzylidene)hydrazino]-4-(4-morpholinyl)-6-(1-pyrrolidinyl)-1,3,5-triazine

  • Molecular FormulaC18H22IN7O
  • Average mass479.318 Da
  • Monoisotopic mass479.093048 Da
  • ChemSpider ID7915976

  • Double-bond stereo - Double-bond stereo

More details:

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

2-[(2E)-2-(4-Iodbenzyliden)hydrazino]-4-(4-morpholinyl)-6-(1-pyrrolidinyl)-1,3,5-triazin [German] [ACD/IUPAC Name]
2-[(2E)-2-(4-Iodobenzylidene)hydrazino]-4-(4-morpholinyl)-6-(1-pyrrolidinyl)-1,3,5-triazine [ACD/IUPAC Name]
2-[(2E)-2-(4-Iodobenzylidène)hydrazino]-4-(4-morpholinyl)-6-(1-pyrrolidinyl)-1,3,5-triazine [French] [ACD/IUPAC Name]
Benzaldehyde, 4-iodo-, 2-[4-(4-morpholinyl)-6-(1-pyrrolidinyl)-1,3,5-triazin-2-yl]hydrazone [ACD/Index Name]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 622.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.2±3.0 kJ/mol
Flash Point: 330.1±34.3 °C
Index of Refraction: 1.746
Molar Refractivity: 112.5±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.07
ACD/LogD (pH 5.5): 1.52
ACD/BCF (pH 5.5): 5.47
ACD/KOC (pH 5.5): 70.12
ACD/LogD (pH 7.4): 2.28
ACD/BCF (pH 7.4): 31.44
ACD/KOC (pH 7.4): 403.14
Polar Surface Area: 79 Å2
Polarizability: 44.6±0.5 10-24cm3
Surface Tension: 62.2±7.0 dyne/cm
Molar Volume: 277.5±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) =  4.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.02E-011  (Modified Grain method)
    Subcooled liquid VP: 3.2E-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):  0.08946
       log Kow used: 4.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21397 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.424E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.73  (KowWin est)
  Log Kaw used:  -11.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.110
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9876
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3309  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3859  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.9683
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9579
 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):  4.27E-007 Pa (3.2E-009 mm Hg)
  Log Koa (Koawin est  ): 16.110
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.03 
       Octanol/air (Koa) model:  3.16E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.4499 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.359 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.467E+004
      Log Koc:  4.392 

 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 = 2.619 (BCF = 415.5)
       log Kow used: 4.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.257E+010  hours   (5.236E+008 days)
    Half-Life from Model Lake : 1.371E+011  hours   (5.712E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              67.35  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    66.74  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       6.57e-005       2.72         1000       
   Water     3.31            4.32e+003    1000       
   Soil      88              8.64e+003    1000       
   Sediment  8.7             3.89e+004    0          
     Persistence Time: 8.89e+003 hr

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