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Search term: MF = 'C_{22}H_{26}ClNO_{5}'
ChemSpider 2D Image | 2-{[4-(Ethoxycarbonyl)phenyl]amino}-2-oxoethyl 3-chloro-1-adamantanecarboxylate | C22H26ClNO5

2-{[4-(Ethoxycarbonyl)phenyl]amino}-2-oxoethyl 3-chloro-1-adamantanecarboxylate

  • Molecular FormulaC22H26ClNO5
  • Average mass419.898 Da
  • Monoisotopic mass419.149963 Da
  • ChemSpider ID3974545

More details:

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

2-{[4-(Ethoxycarbonyl)phenyl]amino}-2-oxoethyl 3-chloro-1-adamantanecarboxylate [ACD/IUPAC Name]
2-{[4-(Ethoxycarbonyl)phenyl]amino}-2-oxoethyl-3-chlor-1-adamantancarboxylat [German] [ACD/IUPAC Name]
3-Chloro-1-adamantanecarboxylate de 2-{[4-(éthoxycarbonyl)phényl]amino}-2-oxoéthyle [French] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-1-carboxylic acid, 3-chloro-, 2-[[4-(ethoxycarbonyl)phenyl]amino]-2-oxoethyl ester [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 597.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.9±3.0 kJ/mol
Flash Point: 314.9±28.7 °C
Index of Refraction: 1.586
Molar Refractivity: 107.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.07
ACD/LogD (pH 5.5): 4.69
ACD/BCF (pH 5.5): 2155.36
ACD/KOC (pH 5.5): 8467.01
ACD/LogD (pH 7.4): 4.69
ACD/BCF (pH 7.4): 2155.32
ACD/KOC (pH 7.4): 8466.86
Polar Surface Area: 82 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 54.6±5.0 dyne/cm
Molar Volume: 318.7±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) =  5.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-010  (Modified Grain method)
    Subcooled liquid VP: 1.23E-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):  0.09294
       log Kow used: 5.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.75568 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.44E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.183E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.15  (KowWin est)
  Log Kaw used:  -10.852  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.002
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6269
   Biowin2 (Non-Linear Model)     :   0.9307
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9000  (months      )
   Biowin4 (Primary Survey Model) :   3.4978  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6887
   Biowin6 (MITI Non-Linear Model):   0.2423
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1217
 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):  1.64E-006 Pa (1.23E-008 mm Hg)
  Log Koa (Koawin est  ): 16.002
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.83 
       Octanol/air (Koa) model:  2.47E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.7021 E-12 cm3/molecule-sec
      Half-Life =     0.493 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.914 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5733
      Log Koc:  3.758 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.589E-002  L/mol-sec
  Kb Half-Life at pH 8:     121.750  days   
  Kb Half-Life at pH 7:       3.333  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.262 (BCF = 1827)
       log Kow used: 5.15 (estimated)

 Volatilization from Water:
    Henry LC:  3.44E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.488E+009  hours   (1.453E+008 days)
    Half-Life from Model Lake : 3.805E+010  hours   (1.585E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              81.93  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.22  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       0.000133        11.8         1000       
   Water     5.55            1.44e+003    1000       
   Soil      71.1            2.88e+003    1000       
   Sediment  23.4            1.3e+004     0          
     Persistence Time: 3.7e+003 hr

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