ChemSpider 2D Image | N-Cycloheptyl-5-[(4-isopropylphenoxy)methyl]-2-furamide | C22H29NO3

N-Cycloheptyl-5-[(4-isopropylphenoxy)methyl]-2-furamide

  • Molecular FormulaC22H29NO3
  • Average mass355.471 Da
  • Monoisotopic mass355.214752 Da
  • ChemSpider ID874119

More details:

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

2-Furancarboxamide, N-cycloheptyl-5-[[4-(1-methylethyl)phenoxy]methyl]- [ACD/Index Name]
N-Cycloheptyl-5-[(4-isopropylphenoxy)methyl]-2-furamid [German] [ACD/IUPAC Name]
N-Cycloheptyl-5-[(4-isopropylphenoxy)methyl]-2-furamide [ACD/IUPAC Name]
N-Cycloheptyl-5-[(4-isopropylphénoxy)méthyl]-2-furamide [French] [ACD/IUPAC Name]
445284-18-4 [RN]
5-(4-Isopropyl-phenoxymethyl)-furan-2-carboxylic acid cycloheptylamide
N-cycloheptyl(5-{[4-(methylethyl)phenoxy]methyl}(2-furyl))carboxamide
N-CYCLOHEPTYL-5-(4-ISOPROPYLPHENOXYMETHYL)FURAN-2-CARBOXAMIDE
N-cycloheptyl-5-[(4-propan-2-ylphenoxy)methyl]furan-2-carboxamide
N-cycloheptyl-5-{[4-(propan-2-yl)phenoxy]methyl}furan-2-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/15252108 [DBID]
ZINC00672693 [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: 512.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.4±3.0 kJ/mol
    Flash Point: 263.7±30.1 °C
    Index of Refraction: 1.555
    Molar Refractivity: 102.9±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.65
    ACD/LogD (pH 5.5): 5.23
    ACD/BCF (pH 5.5): 5532.29
    ACD/KOC (pH 5.5): 16625.08
    ACD/LogD (pH 7.4): 5.23
    ACD/BCF (pH 7.4): 5532.29
    ACD/KOC (pH 7.4): 16625.08
    Polar Surface Area: 51 Å2
    Polarizability: 40.8±0.5 10-24cm3
    Surface Tension: 45.0±5.0 dyne/cm
    Molar Volume: 320.6±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) =  6.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.37E-010  (Modified Grain method)
    Subcooled liquid VP: 3.22E-008 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):  0.02249
       log Kow used: 6.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20382 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.009E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.33  (KowWin est)
  Log Kaw used:  -8.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.681
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9750
   Biowin2 (Non-Linear Model)     :   0.9700
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2264  (months      )
   Biowin4 (Primary Survey Model) :   3.5489  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0919
   Biowin6 (MITI Non-Linear Model):   0.0342
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0548
 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):  4.29E-006 Pa (3.22E-008 mm Hg)
  Log Koa (Koawin est  ): 14.681
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.699 
       Octanol/air (Koa) model:  118 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.962 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.6004 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.847 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.629E+004
      Log Koc:  4.665 

 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 = 4.175 (BCF = 1.497e+004)
       log Kow used: 6.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.013E+007  hours   (4.22E+005 days)
    Half-Life from Model Lake : 1.105E+008  hours   (4.603E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.15  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.37  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       0.00648         1.69         1000       
   Water     1.93            1.44e+003    1000       
   Soil      41.9            2.88e+003    1000       
   Sediment  56.1            1.3e+004     0          
     Persistence Time: 5.05e+003 hr

    Click to predict properties on the Chemicalize site


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