ChemSpider 2D Image | 2-(2-{[5-(2,5-Dimethyl-4-nitrophenyl)-2-furyl]methylene}hydrazino)-4-methoxy-6-(4-morpholinyl)-1,3,5-triazine | C21H23N7O5

2-(2-{[5-(2,5-Dimethyl-4-nitrophenyl)-2-furyl]methylene}hydrazino)-4-methoxy-6-(4-morpholinyl)-1,3,5-triazine

  • Molecular FormulaC21H23N7O5
  • Average mass453.451 Da
  • Monoisotopic mass453.176056 Da
  • ChemSpider ID3325635

More details:

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

2-(2-{[5-(2,5-Dimethyl-4-nitrophenyl)-2-furyl]methylen}hydrazino)-4-methoxy-6-(4-morpholinyl)-1,3,5-triazin [German] [ACD/IUPAC Name]
2-(2-{[5-(2,5-Dimethyl-4-nitrophenyl)-2-furyl]methylene}hydrazino)-4-methoxy-6-(4-morpholinyl)-1,3,5-triazine [ACD/IUPAC Name]
2-(2-{[5-(2,5-Diméthyl-4-nitrophényl)-2-furyl]méthylène}hydrazino)-4-méthoxy-6-(4-morpholinyl)-1,3,5-triazine [French] [ACD/IUPAC Name]
2-Furancarboxaldehyde, 5-(2,5-dimethyl-4-nitrophenyl)-, 2-[4-methoxy-6-(4-morpholinyl)-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: 1.5±0.1 g/cm3
Boiling Point: 656.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.7±3.0 kJ/mol
Flash Point: 350.9±34.3 °C
Index of Refraction: 1.676
Molar Refractivity: 117.6±0.5 cm3
#H bond acceptors: 12
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 1.46
ACD/LogD (pH 5.5): 2.40
ACD/BCF (pH 5.5): 34.29
ACD/KOC (pH 5.5): 373.43
ACD/LogD (pH 7.4): 1.98
ACD/BCF (pH 7.4): 12.93
ACD/KOC (pH 7.4): 140.75
Polar Surface Area: 144 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 56.9±7.0 dyne/cm
Molar Volume: 312.8±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) =  4.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9E-013  (Modified Grain method)
    Subcooled liquid VP: 6.98E-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):  0.05855
       log Kow used: 4.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.626 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.08E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.936E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.68  (KowWin est)
  Log Kaw used:  -12.538  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.218
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0752
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3103  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6699  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4105
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2621
 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):  9.31E-009 Pa (6.98E-011 mm Hg)
  Log Koa (Koawin est  ): 17.218
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  322 
       Octanol/air (Koa) model:  4.06E+004 
   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 = 141.9451 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.904 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  6.057E+004
      Log Koc:  4.782 

 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 = 2.581 (BCF = 381.1)
       log Kow used: 4.68 (estimated)

 Volatilization from Water:
    Henry LC:  7.08E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.761E+011  hours   (7.337E+009 days)
    Half-Life from Model Lake : 1.921E+012  hours   (8.004E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              65.05  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.46  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       0.000243        1.81         1000       
   Water     3.4             4.32e+003    1000       
   Soil      88.7            8.64e+003    1000       
   Sediment  7.95            3.89e+004    0          
     Persistence Time: 8.73e+003 hr

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