ChemSpider 2D Image | N'-(1-Methyl-4-azepanyl)benzohydrazide | C14H21N3O

N'-(1-Methyl-4-azepanyl)benzohydrazide

  • Molecular FormulaC14H21N3O
  • Average mass247.336 Da
  • Monoisotopic mass247.168457 Da
  • ChemSpider ID14690616

More details:

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

110406-94-5 [RN]
1-BENZOYL-2-(1-METHYLHEXAHYDRO-1H-AZEPIN-4-YL)DIAZANE
Benzoic acid, 2-(hexahydro-1-methyl-1H-azepin-4-yl)hydrazide [ACD/Index Name]
N'-(1-Methyl-4-azepanyl)benzohydrazid [German] [ACD/IUPAC Name]
N'-(1-Methyl-4-azepanyl)benzohydrazide [ACD/IUPAC Name]
N'-(1-Méthyl-4-azépanyl)benzohydrazide [French] [ACD/IUPAC Name]
[110406-94-5] [RN]
AG-L-19637
AGN-PC-0004RR
AK-84789
More...

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

UNII:X4157Q0DP6 [DBID]
X4157Q0DP6 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 345.6±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.0±3.0 kJ/mol
    Flash Point: 162.8±27.9 °C
    Index of Refraction: 1.571
    Molar Refractivity: 73.0±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.79
    ACD/LogD (pH 5.5): -1.43
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.57
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.15
    Polar Surface Area: 44 Å2
    Polarizability: 29.0±0.5 10-24cm3
    Surface Tension: 46.6±5.0 dyne/cm
    Molar Volume: 222.3±5.0 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) =  1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.48E-008  (Modified Grain method)
    Subcooled liquid VP: 3.19E-006 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):  675.7
       log Kow used: 1.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.566E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.83  (KowWin est)
  Log Kaw used:  -12.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.079
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5526
   Biowin2 (Non-Linear Model)     :   0.2835
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4198  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2078  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3289
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1379
 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):  0.000425 Pa (3.19E-006 mm Hg)
  Log Koa (Koawin est  ): 14.079
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00705 
       Octanol/air (Koa) model:  29.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.203 
       Mackay model           :  0.361 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 190.4452 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.674 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.282 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3813
      Log Koc:  3.581 

 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 = 0.706 (BCF = 5.076)
       log Kow used: 1.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.672E+010  hours   (2.78E+009 days)
    Half-Life from Model Lake : 7.279E+011  hours   (3.033E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       1.87e-007       1.35         1000       
   Water     26.3            900          1000       
   Soil      73.6            1.8e+003     1000       
   Sediment  0.0848          8.1e+003     0          
     Persistence Time: 1.34e+003 hr

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