ChemSpider 2D Image | N-[2-(Benzyloxy)-5-chlorophenyl]cyclopropanecarboxamide | C17H16ClNO2

N-[2-(Benzyloxy)-5-chlorophenyl]cyclopropanecarboxamide

  • Molecular FormulaC17H16ClNO2
  • Average mass301.767 Da
  • Monoisotopic mass301.086945 Da
  • ChemSpider ID2255392

More details:

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

Cyclopropanecarboxamide, N-[5-chloro-2-(phenylmethoxy)phenyl]- [ACD/Index Name]
N-[2-(Benzyloxy)-5-chlorophenyl]cyclopropanecarboxamide [ACD/IUPAC Name]
N-[2-(Benzyloxy)-5-chlorophényl]cyclopropanecarboxamide [French] [ACD/IUPAC Name]
N-[2-(Benzyloxy)-5-chlorphenyl]cyclopropancarboxamid [German] [ACD/IUPAC Name]
881596-69-6 [RN]
AC1MGBA1
AGN-PC-0KNDHD
AKOS000501366
ARONIS010612
Cyclopropanecarboxylic acid (2-benzyloxy-5-chloro-phenyl)-amide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/43341912 [DBID]
ZINC04820981 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 475.7±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.9±3.0 kJ/mol
    Flash Point: 241.5±25.9 °C
    Index of Refraction: 1.653
    Molar Refractivity: 83.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.82
    ACD/LogD (pH 5.5): 4.39
    ACD/BCF (pH 5.5): 1268.22
    ACD/KOC (pH 5.5): 5792.47
    ACD/LogD (pH 7.4): 4.39
    ACD/BCF (pH 7.4): 1268.24
    ACD/KOC (pH 7.4): 5792.57
    Polar Surface Area: 38 Å2
    Polarizability: 33.2±0.5 10-24cm3
    Surface Tension: 59.8±3.0 dyne/cm
    Molar Volume: 228.5±3.0 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) =  3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.5E-009  (Modified Grain method)
    Subcooled liquid VP: 3.18E-007 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):  7.291
       log Kow used: 3.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.78958 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.995E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.77  (KowWin est)
  Log Kaw used:  -9.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.928
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8916
   Biowin2 (Non-Linear Model)     :   0.9691
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2354  (months      )
   Biowin4 (Primary Survey Model) :   3.5344  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2043
   Biowin6 (MITI Non-Linear Model):   0.0467
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7092
 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):  4.24E-005 Pa (3.18E-007 mm Hg)
  Log Koa (Koawin est  ): 12.928
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0708 
       Octanol/air (Koa) model:  2.08 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.719 
       Mackay model           :  0.85 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.3212 E-12 cm3/molecule-sec
      Half-Life =     0.584 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.006 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.784 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6706
      Log Koc:  3.826 

 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 = 2.200 (BCF = 158.4)
       log Kow used: 3.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.983E+007  hours   (2.493E+006 days)
    Half-Life from Model Lake : 6.527E+008  hours   (2.719E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              20.77  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.52  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       0.000368        14           1000       
   Water     8.79            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.49            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

    Click to predict properties on the Chemicalize site


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