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ChemSpider 2D Image | chloramben-methyl | C8H7Cl2NO2

chloramben-methyl

  • Molecular FormulaC8H7Cl2NO2
  • Average mass220.053 Da
  • Monoisotopic mass218.985382 Da
  • ChemSpider ID22174

More details:






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

3-Amino-2,5-dichlorobenzoate de méthyle [French] [ACD/IUPAC Name]
3-Amino-2,5-dichlorobenzoic acid, methyl ester
7286-84-2 [RN]
Benzoic acid, 3-amino-2,5-dichloro-, methyl ester [ACD/Index Name]
chloramben-methyl [BSI] [ISO]
Methyl 3-amino-2,5-dichlorobenzoate [ACD/IUPAC Name]
Methyl-3-amino-2,5-dichlorbenzoat [German] [ACD/IUPAC Name]
PR0142CJCU
ZR BG EG CVO1 [WLN]
"CHLORAMBEN, METHYL ESTER"
More...

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

BRN 2097487 [DBID]
Caswell No. 168E [DBID]
EPA Pesticide Chemical Code 029905 [DBID]
NSC 190368 [DBID]
NSC190368 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1732 (estimated with error: 89) NIST Spectra mainlib_125509, replib_291845
    • Retention Index (Normal Alkane):

      1724.2 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 1.1 m; Column type: Packed; Heat rate: 8.5 K/min; Start T: 50 C; End T: 300 C; CAS no: 7286842; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Saxton, W.L., Emergence temperature indices and relative retention times of pesticides and industrial chemicals determined by linear programmed temperature gas chromatography, J. Chromatogr., 393, 1987, 175-194.) NIST Spectra nist ri
      1747.9 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 100 C; End T: 275 C; End time: 6 min; Start time: 5 min; CAS no: 7286842; Active phase: RTX-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri
      1734.4 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 300 C; CAS no: 7286842; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Edgell, K.W.; Erb, E.J.; Wesselman, R.J.; Longbottom, J.E., Gas chromatographic/electron capture detection method for determination of chlorinated acids in water: Collaborative study, J. AOAC Int., 76(5), 1993, 1098-1112.) NIST Spectra nist ri

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

Density: 1.4±0.1 g/cm3
Boiling Point: 340.4±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.4±3.0 kJ/mol
Flash Point: 159.7±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: 2.54
ACD/LogD (pH 5.5): 2.78
ACD/BCF (pH 5.5): 75.85
ACD/KOC (pH 5.5): 771.41
ACD/LogD (pH 7.4): 2.78
ACD/BCF (pH 7.4): 75.85
ACD/KOC (pH 7.4): 771.42
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) =  2.60

 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):  208.9
       log Kow used: 2.60 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  120 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  343.44 mg/L
    Wat Sol (Exper. database match) =  120.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 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]:  3.146E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -6.560  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.160
      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  ): 9.160
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.3E-005 
       Octanol/air (Koa) model:  0.000355 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000829 
       Mackay model           :  0.00184 
       Octanol/air (Koa) model:  0.0276 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.1077 E-12 cm3/molecule-sec
      Half-Life =     2.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.129 Hrs
   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 :  2.392E-001  L/mol-sec
  Kb Half-Life at pH 8:      33.534  days   
  Kb Half-Life at pH 7:     335.338  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.299 (BCF = 19.89)
       log Kow used: 2.60 (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:               3.41  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.31  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       0.042           50.3         1000       
   Water     15.3            900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  0.152           8.1e+003     0          
     Persistence Time: 1.65e+003 hr




                    

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