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Search term: MF = 'C_{14}H_{18}ClNO_{3}'
ChemSpider 2D Image | N-(4-Chloro-2,5-dimethoxyphenyl)cyclopentanecarboxamide | C14H18ClNO3

N-(4-Chloro-2,5-dimethoxyphenyl)cyclopentanecarboxamide

  • Molecular FormulaC14H18ClNO3
  • Average mass283.751 Da
  • Monoisotopic mass283.097534 Da
  • ChemSpider ID762845

More details:

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

Cyclopentanecarboxamide, N-(4-chloro-2,5-dimethoxyphenyl)- [ACD/Index Name]
N-(4-Chlor-2,5-dimethoxyphenyl)cyclopentancarboxamid [German] [ACD/IUPAC Name]
N-(4-Chloro-2,5-dimethoxyphenyl)cyclopentanecarboxamide [ACD/IUPAC Name]
N-(4-Chloro-2,5-diméthoxyphényl)cyclopentanecarboxamide [French] [ACD/IUPAC Name]
355811-78-8 [RN]
Cyclopentanecarboxylic acid (4-chloro-2,5-dimethoxy-phenyl)-amide
MFCD01356124
N-(4-chloro-2,5-dimethoxyphenyl)cyclopentylcarboxamide

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

BIM-0017822.P001 [DBID]
CBMicro_017677 [DBID]
MLS000109958 [DBID]
SMR000105891 [DBID]
ZINC00441612 [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: 436.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.3±3.0 kJ/mol
    Flash Point: 218.0±28.7 °C
    Index of Refraction: 1.575
    Molar Refractivity: 75.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.84
    ACD/LogD (pH 5.5): 3.72
    ACD/BCF (pH 5.5): 394.68
    ACD/KOC (pH 5.5): 2511.84
    ACD/LogD (pH 7.4): 3.72
    ACD/BCF (pH 7.4): 394.68
    ACD/KOC (pH 7.4): 2511.87
    Polar Surface Area: 48 Å2
    Polarizability: 29.8±0.5 10-24cm3
    Surface Tension: 48.7±3.0 dyne/cm
    Molar Volume: 227.3±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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.74E-008  (Modified Grain method)
    Subcooled liquid VP: 2.35E-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):  32.94
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.731 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.640E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -9.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.168
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9040
   Biowin2 (Non-Linear Model)     :   0.9845
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1951  (months      )
   Biowin4 (Primary Survey Model) :   3.6327  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4998
   Biowin6 (MITI Non-Linear Model):   0.2213
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5686
 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):  0.000313 Pa (2.35E-006 mm Hg)
  Log Koa (Koawin est  ): 12.168
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00957 
       Octanol/air (Koa) model:  0.361 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.257 
       Mackay model           :  0.434 
       Octanol/air (Koa) model:  0.967 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.1960 E-12 cm3/molecule-sec
      Half-Life =     0.237 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.840 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.345 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  412.1
      Log Koc:  2.615 

 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 = 1.703 (BCF = 50.49)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.19E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.503E+007  hours   (1.876E+006 days)
    Half-Life from Model Lake : 4.913E+008  hours   (2.047E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               6.85  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.72  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       0.000159        5.68         1000       
   Water     10.2            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.341           1.3e+004     0          
     Persistence Time: 2.73e+003 hr

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