ChemSpider 2D Image | N-Cycloheptyl-2-(2,3-dimethylphenoxy)acetamide | C17H25NO2

N-Cycloheptyl-2-(2,3-dimethylphenoxy)acetamide

  • Molecular FormulaC17H25NO2
  • Average mass275.386 Da
  • Monoisotopic mass275.188538 Da
  • ChemSpider ID741103

More details:

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

Acetamide, N-cycloheptyl-2-(2,3-dimethylphenoxy)- [ACD/Index Name]
N-Cycloheptyl-2-(2,3-dimethylphenoxy)acetamid [German] [ACD/IUPAC Name]
N-Cycloheptyl-2-(2,3-dimethylphenoxy)acetamide [ACD/IUPAC Name]
N-Cycloheptyl-2-(2,3-diméthylphénoxy)acétamide [French] [ACD/IUPAC Name]
667874-34-2 [RN]
AC1LI38T
AGN-PC-0JWYUO
CHEMBL1887504
HMS2991A06
MLS001147312
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-081/41753801 [DBID]
ZINC00382465 [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: 474.4±24.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.8±3.0 kJ/mol
    Flash Point: 240.7±22.9 °C
    Index of Refraction: 1.531
    Molar Refractivity: 81.1±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.56
    ACD/LogD (pH 5.5): 4.09
    ACD/BCF (pH 5.5): 755.01
    ACD/KOC (pH 5.5): 3996.11
    ACD/LogD (pH 7.4): 4.09
    ACD/BCF (pH 7.4): 755.01
    ACD/KOC (pH 7.4): 3996.12
    Polar Surface Area: 38 Å2
    Polarizability: 32.2±0.5 10-24cm3
    Surface Tension: 40.9±5.0 dyne/cm
    Molar Volume: 262.2±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) =  4.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.37E-008  (Modified Grain method)
    Subcooled liquid VP: 1.66E-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):  1.14
       log Kow used: 4.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.819 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.21E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.707E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.89  (KowWin est)
  Log Kaw used:  -7.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.934
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0678
   Biowin2 (Non-Linear Model)     :   0.9945
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3286  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5959  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5025
   Biowin6 (MITI Non-Linear Model):   0.3724
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2383
 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):  0.000221 Pa (1.66E-006 mm Hg)
  Log Koa (Koawin est  ): 11.934
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0136 
       Octanol/air (Koa) model:  0.211 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.329 
       Mackay model           :  0.52 
       Octanol/air (Koa) model:  0.944 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.3746 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.292 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.424 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3062
      Log Koc:  3.486 

 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 = 3.064 (BCF = 1158)
       log Kow used: 4.89 (estimated)

 Volatilization from Water:
    Henry LC:  2.21E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.396E+005  hours   (1.832E+004 days)
    Half-Life from Model Lake : 4.796E+006  hours   (1.998E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              73.92  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.26  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       0.0178          2.58         1000       
   Water     9.45            900          1000       
   Soil      73.5            1.8e+003     1000       
   Sediment  17              8.1e+003     0          
     Persistence Time: 1.93e+003 hr

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