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ChemSpider 2D Image | AH 7563 | C16H24N2O

AH 7563

  • Molecular FormulaC16H24N2O
  • Average mass260.375 Da
  • Monoisotopic mass260.188873 Da
  • ChemSpider ID10669296

More details:

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

1-(Benzamidomethyl)cyclohexyldimethylamine
63886-94-2 [RN]
AH 7563
Benzamide, N-[[1-(dimethylamino)cyclohexyl]methyl]- [ACD/Index Name]
Cyclohexylamine, 1-(benzamidomethyl)-N,N-dimethyl-
N-(1-(Dimethylamino)cyclohexyl)methylbenzamide
N-{[1-(Dimethylamino)cyclohexyl]methyl}benzamid [German] [ACD/IUPAC Name]
N-{[1-(Dimethylamino)cyclohexyl]methyl}benzamide [ACD/IUPAC Name]
N-{[1-(Diméthylamino)cyclohexyl]méthyl}benzamide [French] [ACD/IUPAC Name]
4438-16-8 [RN]
More...

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 431.2±18.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.7±3.0 kJ/mol
    Flash Point: 214.6±21.2 °C
    Index of Refraction: 1.550
    Molar Refractivity: 78.7±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.71
    ACD/LogD (pH 5.5): -0.33
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.37
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.10
    Polar Surface Area: 32 Å2
    Polarizability: 31.2±0.5 10-24cm3
    Surface Tension: 42.6±5.0 dyne/cm
    Molar Volume: 247.0±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) =  3.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.04E-007  (Modified Grain method)
    Subcooled liquid VP: 4.99E-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):  43.68
       log Kow used: 3.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2187.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.82E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.600E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.13  (KowWin est)
  Log Kaw used:  -9.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.754
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5726
   Biowin2 (Non-Linear Model)     :   0.4640
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1246  (months      )
   Biowin4 (Primary Survey Model) :   3.2409  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2369
   Biowin6 (MITI Non-Linear Model):   0.0916
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1331
 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):  0.000665 Pa (4.99E-006 mm Hg)
  Log Koa (Koawin est  ): 12.754
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00451 
       Octanol/air (Koa) model:  1.39 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.14 
       Mackay model           :  0.265 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.5825 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.465 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.203 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1226
      Log Koc:  3.088 

 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 = 1.713 (BCF = 51.59)
       log Kow used: 3.13 (estimated)

 Volatilization from Water:
    Henry LC:  5.82E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.623E+008  hours   (6.764E+006 days)
    Half-Life from Model Lake : 1.771E+009  hours   (7.379E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               6.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.83  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       3.49e-005       2.93         1000       
   Water     10.2            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.348           1.3e+004     0          
     Persistence Time: 2.73e+003 hr

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