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Search term: 17700-09-3 (Found by approved synonym)
ChemSpider 2D Image | DA6612000 | C6H2Cl3NO2

DA6612000

  • Molecular FormulaC6H2Cl3NO2
  • Average mass226.445 Da
  • Monoisotopic mass224.915115 Da
  • ChemSpider ID26691

More details:

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

1,2,3-Trichlor-4-nitrobenzol [German] [ACD/IUPAC Name]
1,2,3-Trichloro-4-nitrobenzene [ACD/IUPAC Name]
1,2,3-Trichloro-4-nitrobenzène [French] [ACD/IUPAC Name]
17700-09-3 [RN]
2,3,4-TRICHLORONITROBENZENE
249-716-7 [EINECS]
Benzene, 1,2,3-trichloro-4-nitro- [ACD/Index Name]
DA6612000
MFCD00007063 [MDL number]
"2,3,4-TRICHLORONITROBENZENE"
More...

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

339A4728AK [DBID]
BRN 2211951 [DBID]
NCGC00091260-01 [DBID]
NSC 91490 [DBID]
NSC91490 [DBID]
T55158_ALDRICH [DBID]
UNII:339A4728AK [DBID]
UNII-339A4728AK [DBID]
ZINC00164647 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Safety:

      20/21/22-36/37/38 Alfa Aesar A18038
      26-36/37 Alfa Aesar A18038
      6.1 Alfa Aesar A18038
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A18038
      H302-H312-H332-H315-H319-H335 Alfa Aesar A18038
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A18038
      Warning Alfa Aesar A18038
  • Gas Chromatography

    • Retention Index (Kovats):

      1616 (estimated with error: 89) NIST Spectra mainlib_118328, replib_108068, replib_290772, replib_238770

    • Retention Index (Normal Alkane):

      1522.6 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.8 m; Column type: Packed; CAS no: 17700093; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Yurawecz, M.P.; Puma, B.J., Gas chromatographic determination of electron capture sensitive volatile industrial chemical residues in foods, using AOAC pesticide multiresidue extraction and cleanup procedures, J. Ass. Offic. Anal. Chem, 69(1), 1986, 80-86.) NIST Spectra nist ri
      1539.9 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Description: 1 min at 120 0C; 120 - 200 0C at 3 deg/min; 200 0C for 2 min; 200 - 250 0C at 8 deg/min; 250 0C for 4 min; CAS no: 17700093; Active phase: DB-5; Carrier gas: He; Phase thickness: 1.5 um; Data type: Normal alkane RI; Authors: Lopez-Avila, V.; Benedicto, J.; Baldin, E.; Beckert, W.F., Analysis of classes of compound of environmental concern: I. Nitroaromatic compounds, J. Hi. Res. Chromatogr., 14, 1991, 601-607.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.7±0.1 g/cm3
Boiling Point: 296.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.5±3.0 kJ/mol
Flash Point: 133.0±25.9 °C
Index of Refraction: 1.609
Molar Refractivity: 47.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.44
ACD/LogD (pH 5.5): 3.72
ACD/BCF (pH 5.5): 395.05
ACD/KOC (pH 5.5): 2513.53
ACD/LogD (pH 7.4): 3.72
ACD/BCF (pH 7.4): 395.05
ACD/KOC (pH 7.4): 2513.53
Polar Surface Area: 46 Å2
Polarizability: 18.8±0.5 10-24cm3
Surface Tension: 53.2±3.0 dyne/cm
Molar Volume: 137.1±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) =  3.74
    Log Kow (Exper. database match) =  3.61
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  290.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00167  (Modified Grain method)
    MP  (exp database):  55-56 deg C
    Subcooled liquid VP: 0.00316 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):  10.7
       log Kow used: 3.61 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  26 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.113 mg/L
    Wat Sol (Exper. database match) =  26.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.65E-006  atm-m3/mole
   Group Method:   2.74E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.650E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.61  (exp database)
  Log Kaw used:  -3.451  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.061
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2126
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9094  (months      )
   Biowin4 (Primary Survey Model) :   2.9166  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1142
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7757
 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):  0.421 Pa (0.00316 mm Hg)
  Log Koa (Koawin est  ): 7.061
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.12E-006 
       Octanol/air (Koa) model:  2.82E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000257 
       Mackay model           :  0.000569 
       Octanol/air (Koa) model:  0.000226 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0352 E-12 cm3/molecule-sec
      Half-Life =   303.781 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000413 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  862.4
      Log Koc:  2.936 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.080 (BCF = 120.1)
       log Kow used: 3.61 (expkow database)

 Volatilization from Water:
    Henry LC:  2.74E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      33.69  hours   (1.404 days)
    Half-Life from Model Lake :      493.7  hours   (20.57 days)

 Removal In Wastewater Treatment:
    Total removal:              16.94  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.47  percent
    Total to Air:                1.26  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.27            7.29e+003    1000       
   Water     12.8            1.44e+003    1000       
   Soil      83.5            2.88e+003    1000       
   Sediment  1.45            1.3e+004     0          
     Persistence Time: 1.61e+003 hr

Click to predict properties on the Chemicalize site


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