ChemSpider 2D Image | cloximate | C14H19ClN2O3

cloximate

  • Molecular FormulaC14H19ClN2O3
  • Average mass298.765 Da
  • Monoisotopic mass298.108429 Da
  • ChemSpider ID7845526

  • Double-bond stereo - Double-bond stereo

More details:

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

({(E)-[1-(4-Chlorophényl)éthylidène]amino}oxy)acétate de 2-(diméthylamino)éthyle [French] [ACD/IUPAC Name]
2-(Dimethylamino)ethyl ({(E)-[1-(4-chlorophenyl)ethylidene]amino}oxy)acetate [ACD/IUPAC Name]
2-(Dimethylamino)ethyl ({[(1E)-1-(4-chlorophenyl)ethylidene]amino}oxy)acetate
2-(Dimethylamino)ethyl (E)-(((p-Chloro-a-methylbenzylidene)amino)oxy)acetate
2-(Dimethylamino)ethyl (E)-(((p-chloro-α-methylbenzylidene)amino)oxy)acetate
2-(Dimethylamino)ethyl-({(E)-[1-(4-chlorphenyl)ethyliden]amino}oxy)acetat [German] [ACD/IUPAC Name]
544MD72T3H
58832-68-1 [RN]
Acetic acid, 2-[[[(1E)-1-(4-chlorophenyl)ethylidene]amino]oxy]-, 2-(dimethylamino)ethyl ester [ACD/Index Name]
cloximate [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4094 [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: 390.2±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.0±3.0 kJ/mol
Flash Point: 189.8±30.7 °C
Index of Refraction: 1.517
Molar Refractivity: 79.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.21
ACD/LogD (pH 5.5): 0.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.76
ACD/LogD (pH 7.4): 2.12
ACD/BCF (pH 7.4): 14.83
ACD/KOC (pH 7.4): 135.64
Polar Surface Area: 51 Å2
Polarizability: 31.4±0.5 10-24cm3
Surface Tension: 36.6±7.0 dyne/cm
Molar Volume: 262.0±7.0 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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-005  (Modified Grain method)
    Subcooled liquid VP: 7.17E-005 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):  142
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40.145 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 :   1.25E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.851E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -7.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.572
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3918
   Biowin2 (Non-Linear Model)     :   0.1990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2177  (months      )
   Biowin4 (Primary Survey Model) :   3.1923  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2707
   Biowin6 (MITI Non-Linear Model):   0.0529
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0117
 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):  0.00956 Pa (7.17E-005 mm Hg)
  Log Koa (Koawin est  ): 9.572
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000314 
       Octanol/air (Koa) model:  0.000916 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0112 
       Mackay model           :  0.0245 
       Octanol/air (Koa) model:  0.0683 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.9166 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.548 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0178 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9679
      Log Koc:  3.986 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.853E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.812  days   
  Kb Half-Life at pH 7:      28.118  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.053 (BCF = 11.29)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.096E+005  hours   (3.373E+004 days)
    Half-Life from Model Lake : 8.832E+006  hours   (3.68E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.60  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.51  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       0.00745         3.1          1000       
   Water     18.2            1.44e+003    1000       
   Soil      81.7            2.88e+003    1000       
   Sediment  0.106           1.3e+004     0          
     Persistence Time: 2.07e+003 hr

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