ChemSpider 2D Image | Methyl 3,5-dichloroanthranilate | C8H7Cl2NO2

Methyl 3,5-dichloroanthranilate

  • Molecular FormulaC8H7Cl2NO2
  • Average mass220.053 Da
  • Monoisotopic mass218.985382 Da
  • ChemSpider ID532919

More details:






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

2-Amino-3,5-dichlorobenzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-amino-3,5-dichloro-, methyl ester [ACD/Index Name]
Methyl 2-amino-3,5-dichlorobenzoate [ACD/IUPAC Name]
Methyl 3,5-dichloroanthranilate
Methyl-2-amino-3,5-dichlorbenzoat [German] [ACD/IUPAC Name]
2-Amino-3,5-dichloro-benzoic acid methyl ester
3,5-dichloro-2-aminobenzoic acid methyl ester
52727-62-5 [RN]
c8h7cl2no2
methyl-2-amino-3,5-dichlorobenzoate
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 315.8±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.7±3.0 kJ/mol
Flash Point: 144.8±26.5 °C
Index of Refraction: 1.593
Molar Refractivity: 52.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.96
ACD/LogD (pH 5.5): 3.50
ACD/BCF (pH 5.5): 267.40
ACD/KOC (pH 5.5): 1900.95
ACD/LogD (pH 7.4): 3.50
ACD/BCF (pH 7.4): 267.40
ACD/KOC (pH 7.4): 1900.95
Polar Surface Area: 52 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 50.7±3.0 dyne/cm
Molar Volume: 153.5±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000227  (Modified Grain method)
    Subcooled liquid VP: 0.000979 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):  31.74
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  343.44 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.74E-009  atm-m3/mole
   Group Method:   5.35E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.071E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -6.560  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.110
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2184
   Biowin2 (Non-Linear Model)     :   0.1219
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3049  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3201  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2727
   Biowin6 (MITI Non-Linear Model):   0.0581
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3449
 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):  0.131 Pa (0.000979 mm Hg)
  Log Koa (Koawin est  ): 10.110
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.3E-005 
       Octanol/air (Koa) model:  0.00316 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000829 
       Mackay model           :  0.00184 
       Octanol/air (Koa) model:  0.202 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5672 E-12 cm3/molecule-sec
      Half-Life =    18.856 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00133 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  57.36
      Log Koc:  1.759 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.432E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.604  days   
  Kb Half-Life at pH 7:      56.038  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.036 (BCF = 108.7)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  5.35E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.623E+005  hours   (6764 days)
    Half-Life from Model Lake : 1.771E+006  hours   (7.38E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       0.0387          453          1000       
   Water     11.6            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.948           8.1e+003     0          
     Persistence Time: 1.83e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement