ChemSpider 2D Image | MFCD01071292 | C14H19NO

MFCD01071292

  • Molecular FormulaC14H19NO
  • Average mass217.307 Da
  • Monoisotopic mass217.146667 Da
  • ChemSpider ID619757

More details:

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

Benzamide, N-cycloheptyl- [ACD/Index Name]
MFCD01071292
N-Cycloheptylbenzamid [German] [ACD/IUPAC Name]
N-Cycloheptylbenzamide [ACD/IUPAC Name]
N-Cycloheptylbenzamide [French] [ACD/IUPAC Name]
31510-13-1 [RN]
AC1LEDWG
AC1Q5NQJ
AGN-PC-0JVA0W
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
More...

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

AO-548/11633983 [DBID]
ZINC00101717 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 402.7±14.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.4±3.0 kJ/mol
    Flash Point: 242.8±5.1 °C
    Index of Refraction: 1.542
    Molar Refractivity: 65.5±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.48
    ACD/LogD (pH 5.5): 3.32
    ACD/BCF (pH 5.5): 197.31
    ACD/KOC (pH 5.5): 1529.23
    ACD/LogD (pH 7.4): 3.32
    ACD/BCF (pH 7.4): 197.31
    ACD/KOC (pH 7.4): 1529.23
    Polar Surface Area: 29 Å2
    Polarizability: 26.0±0.5 10-24cm3
    Surface Tension: 40.8±5.0 dyne/cm
    Molar Volume: 208.1±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) =  3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-006  (Modified Grain method)
    Subcooled liquid VP: 2.29E-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):  14.63
       log Kow used: 3.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  156.52 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.381E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.96  (KowWin est)
  Log Kaw used:  -6.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.280
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9823
   Biowin2 (Non-Linear Model)     :   0.9880
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6867  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7445  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3642
   Biowin6 (MITI Non-Linear Model):   0.2746
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6714
 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):  0.00305 Pa (2.29E-005 mm Hg)
  Log Koa (Koawin est  ): 10.280
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000983 
       Octanol/air (Koa) model:  0.00468 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0343 
       Mackay model           :  0.0729 
       Octanol/air (Koa) model:  0.272 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.7894 E-12 cm3/molecule-sec
      Half-Life =     0.385 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.619 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0536 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  603.7
      Log Koc:  2.781 

 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 = 2.353 (BCF = 225.3)
       log Kow used: 3.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.377E+004  hours   (3074 days)
    Half-Life from Model Lake : 8.049E+005  hours   (3.354E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              28.27  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    27.96  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       0.0694          9.24         1000       
   Water     12.2            900          1000       
   Soil      85.1            1.8e+003     1000       
   Sediment  2.62            8.1e+003     0          
     Persistence Time: 1.65e+003 hr

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