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Search term: MF = 'C_{14}H_{13}Cl_{2}NO_{3}'
ChemSpider 2D Image | (3,5-Dimethyl-1,2-oxazol-4-yl)methyl (3,4-dichlorophenyl)acetate | C14H13Cl2NO3

(3,5-Dimethyl-1,2-oxazol-4-yl)methyl (3,4-dichlorophenyl)acetate

  • Molecular FormulaC14H13Cl2NO3
  • Average mass314.164 Da
  • Monoisotopic mass313.027252 Da
  • ChemSpider ID1816485

More details:

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

(3,4-Dichlorophényl)acétate de (3,5-diméthyl-1,2-oxazol-4-yl)méthyle [French] [ACD/IUPAC Name]
(3,5-Dimethyl-1,2-oxazol-4-yl)methyl (3,4-dichlorophenyl)acetate [ACD/IUPAC Name]
(3,5-Dimethyl-1,2-oxazol-4-yl)methyl-(3,4-dichlorphenyl)acetat [German] [ACD/IUPAC Name]
Benzeneacetic acid, 3,4-dichloro-, (3,5-dimethyl-4-isoxazolyl)methyl ester [ACD/Index Name]
2-(3,4-dichlorophenyl)acetic acid (3,5-dimethylisoxazol-4-yl)methyl ester

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

MLS000054152 [DBID]
SMR000062836 [DBID]
ZINC03317964 [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: 433.1±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.9±3.0 kJ/mol
Flash Point: 215.7±27.3 °C
Index of Refraction: 1.564
Molar Refractivity: 76.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.60
ACD/LogD (pH 5.5): 4.24
ACD/BCF (pH 5.5): 985.00
ACD/KOC (pH 5.5): 4833.96
ACD/LogD (pH 7.4): 4.24
ACD/BCF (pH 7.4): 985.00
ACD/KOC (pH 7.4): 4833.96
Polar Surface Area: 52 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 46.8±3.0 dyne/cm
Molar Volume: 235.4±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) =  4.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.93E-006  (Modified Grain method)
    Subcooled liquid VP: 2.91E-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):  1.793
       log Kow used: 4.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8875 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.04E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.450E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.39  (KowWin est)
  Log Kaw used:  -6.483  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.873
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5713
   Biowin2 (Non-Linear Model)     :   0.5811
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0074  (months      )
   Biowin4 (Primary Survey Model) :   3.0872  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1297
   Biowin6 (MITI Non-Linear Model):   0.0217
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9556
 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):  0.00388 Pa (2.91E-005 mm Hg)
  Log Koa (Koawin est  ): 10.873
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000773 
       Octanol/air (Koa) model:  0.0183 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0272 
       Mackay model           :  0.0583 
       Octanol/air (Koa) model:  0.594 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.8202 E-12 cm3/molecule-sec
      Half-Life =     0.905 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.859 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0427 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.236E+004
      Log Koc:  4.349 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.784E-001  L/mol-sec
  Kb Half-Life at pH 8:      11.824  days   
  Kb Half-Life at pH 7:     118.245  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.683 (BCF = 482.3)
       log Kow used: 4.39 (estimated)

 Volatilization from Water:
    Henry LC:  8.04E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.291E+005  hours   (5378 days)
    Half-Life from Model Lake : 1.408E+006  hours   (5.868E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              50.14  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    49.66  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       0.0338          21.7         1000       
   Water     8.23            1.44e+003    1000       
   Soil      85.4            2.88e+003    1000       
   Sediment  6.29            1.3e+004     0          
     Persistence Time: 2.89e+003 hr

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