ChemSpider 2D Image | N-Isopropyl-4-[(E)-(methylhydrazono)methyl]benzamide | C12H17N3O

N-Isopropyl-4-[(E)-(methylhydrazono)methyl]benzamide

  • Molecular FormulaC12H17N3O
  • Average mass219.283 Da
  • Monoisotopic mass219.137161 Da
  • ChemSpider ID7838136
  • Double-bond stereo - Double-bond stereo


More details:






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

Benzamide, N-(1-methylethyl)-4-[(E)-(2-methylhydrazinylidene)methyl]- [ACD/Index Name]
N-Isopropyl-4-[(E)-(methylhydrazono)methyl]benzamid [German] [ACD/IUPAC Name]
N-Isopropyl-4-[(E)-(methylhydrazono)methyl]benzamide [ACD/IUPAC Name]
N-Isopropyl-4-[(E)-(méthylhydrazono)méthyl]benzamide [French] [ACD/IUPAC Name]
20566-17-0 [RN]
4-[(1E)-(2-METHYLHYDRAZIN-1-YLIDENE)METHYL]-N-(PROPAN-2-YL)BENZAMIDE
Benzamide, N- (1-methylethyl)-4-[(methylhydrazono)methyl]-
Benzamide, N-(1-methylethyl)-4-[(methylhydrazono)methyl]-
N-ISOPROPYL-4-[(1E)-(2-METHYLHYDRAZIN-1-YLIDENE)METHYL]BENZAMIDE
N-ISOPROPYL-A-(2-METHYLHYDRAZO)-4-TOLUAMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC208646 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 393.9±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.4±3.0 kJ/mol
Flash Point: 192.0±25.7 °C
Index of Refraction: 1.541
Molar Refractivity: 64.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.70
ACD/LogD (pH 5.5): 1.50
ACD/BCF (pH 5.5): 8.18
ACD/KOC (pH 5.5): 156.64
ACD/LogD (pH 7.4): 1.50
ACD/BCF (pH 7.4): 8.18
ACD/KOC (pH 7.4): 156.65
Polar Surface Area: 53 Å2
Polarizability: 25.7±0.5 10-24cm3
Surface Tension: 36.1±7.0 dyne/cm
Molar Volume: 206.1±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) =  1.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-006  (Modified Grain method)
    Subcooled liquid VP: 2.05E-005 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):  1734
       log Kow used: 1.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41956 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.60E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.196E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.52  (KowWin est)
  Log Kaw used:  -9.973  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.493
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8533
   Biowin2 (Non-Linear Model)     :   0.9300
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6604  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7368  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1601
   Biowin6 (MITI Non-Linear Model):   0.0982
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4850
 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):  0.00273 Pa (2.05E-005 mm Hg)
  Log Koa (Koawin est  ): 11.493
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0011 
       Octanol/air (Koa) model:  0.0764 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0381 
       Mackay model           :  0.0807 
       Octanol/air (Koa) model:  0.859 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.2103 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.524 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0594 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1707
      Log Koc:  3.232 

 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 = 0.474 (BCF = 2.976)
       log Kow used: 1.52 (estimated)

 Volatilization from Water:
    Henry LC:  2.6E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.335E+008  hours   (1.389E+007 days)
    Half-Life from Model Lake : 3.638E+009  hours   (1.516E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       3.1e-005        3.05         1000       
   Water     32.5            900          1000       
   Soil      67.4            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.2e+003 hr




                    

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