ChemSpider 2D Image | N-Cycloheptyl-3-[(1-naphthyloxy)methyl]benzamide | C25H27NO2

N-Cycloheptyl-3-[(1-naphthyloxy)methyl]benzamide

  • Molecular FormulaC25H27NO2
  • Average mass373.487 Da
  • Monoisotopic mass373.204193 Da
  • ChemSpider ID2823493

More details:

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

Benzamide, N-cycloheptyl-3-[(1-naphthalenyloxy)methyl]- [ACD/Index Name]
N-Cycloheptyl-3-[(1-naphthyloxy)methyl]benzamid [German] [ACD/IUPAC Name]
N-Cycloheptyl-3-[(1-naphthyloxy)methyl]benzamide [ACD/IUPAC Name]
N-Cycloheptyl-3-[(1-naphtyloxy)méthyl]benzamide [French] [ACD/IUPAC Name]
438475-25-3 [RN]
AC1MSNFD
AGN-PC-0KWXDY
AKOS003794758
MolPort-001-672-795
N-cycloheptyl-3-(naphthalen-1-yloxymethyl)benzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/15253539 [DBID]
ZINC02753146 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 578.3±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.6±3.0 kJ/mol
    Flash Point: 303.6±25.4 °C
    Index of Refraction: 1.626
    Molar Refractivity: 114.1±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.28
    ACD/LogD (pH 5.5): 5.83
    ACD/BCF (pH 5.5): 15994.72
    ACD/KOC (pH 5.5): 35546.24
    ACD/LogD (pH 7.4): 5.83
    ACD/BCF (pH 7.4): 15994.72
    ACD/KOC (pH 7.4): 35546.24
    Polar Surface Area: 38 Å2
    Polarizability: 45.2±0.5 10-24cm3
    Surface Tension: 51.5±5.0 dyne/cm
    Molar Volume: 322.4±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) =  6.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.61E-012  (Modified Grain method)
    Subcooled liquid VP: 7.82E-010 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):  0.005389
       log Kow used: 6.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0082363 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.47E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.292E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.93  (KowWin est)
  Log Kaw used:  -9.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.580
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9118
   Biowin2 (Non-Linear Model)     :   0.9337
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2615  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5914  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0883
   Biowin6 (MITI Non-Linear Model):   0.0276
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2915
 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):  1.04E-007 Pa (7.82E-010 mm Hg)
  Log Koa (Koawin est  ): 16.580
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  28.8 
       Octanol/air (Koa) model:  9.33E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 233.8748 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.549 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.959E+005
      Log Koc:  5.292 

 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 = 4.636 (BCF = 4.322e+004)
       log Kow used: 6.93 (estimated)

 Volatilization from Water:
    Henry LC:  5.47E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.069E+008  hours   (8.619E+006 days)
    Half-Life from Model Lake : 2.257E+009  hours   (9.403E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.81  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.03  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       0.0111          1.1          1000       
   Water     2.06            900          1000       
   Soil      33.4            1.8e+003     1000       
   Sediment  64.5            8.1e+003     0          
     Persistence Time: 3.29e+003 hr

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