ChemSpider 2D Image | adafenoxate | C20H26ClNO3

adafenoxate

  • Molecular FormulaC20H26ClNO3
  • Average mass363.878 Da
  • Monoisotopic mass363.160126 Da
  • ChemSpider ID58080

More details:






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

(4-Chlorophénoxy)acétate de 2-(adamantan-1-ylamino)éthyle [French] [ACD/IUPAC Name]
2-(1-Adamantylamino)ethyl (p-chlorophenoxy)acetate
2-(1-Tricyclo(3.3.1.1(3,7))decylamino)ethyl (4-chlorphenoxy)acetat
2-(Adamantan-1-ylamino)ethyl (4-chlorophenoxy)acetate [ACD/IUPAC Name]
2-(Adamantan-1-ylamino)ethyl-(4-chlorphenoxy)acetat [German] [ACD/IUPAC Name]
2-(Tricyclo[3.3.1.13,7]dec-1-ylamino)ethyl ((4-Chlorophenyl)oxy)acetate
82168-26-1 [RN]
Acetic acid, 2-(4-chlorophenoxy)-, 2-(tricyclo[3.3.1.13,7]dec-1-ylamino)ethyl ester [ACD/Index Name]
adafenoxate [INN]
Adafenoxate [INN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 489.2±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.6±3.0 kJ/mol
Flash Point: 249.7±24.6 °C
Index of Refraction: 1.580
Molar Refractivity: 97.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.64
ACD/LogD (pH 5.5): 1.74
ACD/BCF (pH 5.5): 2.49
ACD/KOC (pH 5.5): 10.00
ACD/LogD (pH 7.4): 3.20
ACD/BCF (pH 7.4): 70.84
ACD/KOC (pH 7.4): 284.11
Polar Surface Area: 48 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 49.7±5.0 dyne/cm
Molar Volume: 292.8±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) =  4.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  425.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.93E-008  (Modified Grain method)
    Subcooled liquid VP: 2.03E-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):  4.041
       log Kow used: 4.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1206 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.211E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.81  (KowWin est)
  Log Kaw used:  -7.271  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.081
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6679
   Biowin2 (Non-Linear Model)     :   0.8235
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0828  (months      )
   Biowin4 (Primary Survey Model) :   3.3533  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6124
   Biowin6 (MITI Non-Linear Model):   0.1801
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2787
 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):  0.000271 Pa (2.03E-006 mm Hg)
  Log Koa (Koawin est  ): 12.081
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0111 
       Octanol/air (Koa) model:  0.296 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.286 
       Mackay model           :  0.47 
       Octanol/air (Koa) model:  0.959 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.8754 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.248 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.378 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.444E+004
      Log Koc:  4.159 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.573E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.439  days   
  Kb Half-Life at pH 7:      14.394  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.005 (BCF = 1012)
       log Kow used: 4.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.526E+005  hours   (3.552E+004 days)
    Half-Life from Model Lake : 9.301E+006  hours   (3.875E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              70.78  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.15  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       0.00709         2.5          1000       
   Water     7.25            1.44e+003    1000       
   Soil      78.2            2.88e+003    1000       
   Sediment  14.5            1.3e+004     0          
     Persistence Time: 3.06e+003 hr




                    

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