ChemSpider 2D Image | N,N'-(4-Methyl-1,3-phenylene)bis[2-(2-methyl-3-furoyl)hydrazinecarboxamide] | C21H22N6O6

N,N'-(4-Methyl-1,3-phenylene)bis[2-(2-methyl-3-furoyl)hydrazinecarboxamide]

  • Molecular FormulaC21H22N6O6
  • Average mass454.436 Da
  • Monoisotopic mass454.160095 Da
  • ChemSpider ID4035877

More details:

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

3-Furancarboxylic acid, 2-methyl-, N',N''-[(4-methyl-1,3-phenylene)bis(iminocarbonyl)]hydrazide [ACD/Index Name]
N,N'-(4-Methyl-1,3-phenylen)bis[2-(2-methyl-3-furoyl)hydrazincarboxamid] [German] [ACD/IUPAC Name]
N,N'-(4-Methyl-1,3-phenylene)bis[2-(2-methyl-3-furoyl)hydrazinecarboxamide] [ACD/IUPAC Name]
N,N'-(4-Méthyl-1,3-phénylène)bis[2-(2-méthyl-3-furoyl)hydrazinecarboxamide] [French] [ACD/IUPAC Name]
2-METHYL-N-{[(2-METHYL-5-{[N`-(2-METHYLFURAN-3-CARBONYL)HYDRAZINECARBONYL]AMINO}PHENYL)CARBAMOYL]AMINO}FURAN-3-CARBOXAMIDE

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.650
Molar Refractivity: 118.2±0.3 cm3
#H bond acceptors: 12
#H bond donors: 6
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 2.10
ACD/LogD (pH 5.5): 1.07
ACD/BCF (pH 5.5): 3.80
ACD/KOC (pH 5.5): 90.43
ACD/LogD (pH 7.4): 1.07
ACD/BCF (pH 7.4): 3.80
ACD/KOC (pH 7.4): 90.39
Polar Surface Area: 167 Å2
Polarizability: 46.9±0.5 10-24cm3
Surface Tension: 61.9±3.0 dyne/cm
Molar Volume: 324.1±3.0 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) =  2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  780.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  343.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.59E-019  (Modified Grain method)
    Subcooled liquid VP: 1.1E-015 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):  18.11
       log Kow used: 2.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1119.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.57E-032  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.552E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -29.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  31.939
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6952
   Biowin2 (Non-Linear Model)     :   0.1528
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9704  (months      )
   Biowin4 (Primary Survey Model) :   2.9865  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8309
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9472
 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):  1.47E-013 Pa (1.1E-015 mm Hg)
  Log Koa (Koawin est  ): 31.939
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05E+007 
       Octanol/air (Koa) model:  2.13E+019 
   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 = 213.4080 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.601 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    :  9358
      Log Koc:  3.971 

 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 = 1.002 (BCF = 10.04)
       log Kow used: 2.21 (estimated)

 Volatilization from Water:
    Henry LC:  4.57E-032 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.731E+028  hours   (1.138E+027 days)
    Half-Life from Model Lake : 2.979E+029  hours   (1.241E+028 days)

 Removal In Wastewater Treatment:
    Total removal:               2.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.39  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       7.27e-016       1.2          1000       
   Water     19              1.44e+003    1000       
   Soil      80.9            2.88e+003    1000       
   Sediment  0.0995          1.3e+004     0          
     Persistence Time: 2.1e+003 hr

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