ChemSpider 2D Image | SL0350000 | C6H3Cl2NO3

SL0350000

  • Molecular FormulaC6H3Cl2NO3
  • Average mass207.999 Da
  • Monoisotopic mass206.949005 Da
  • ChemSpider ID11378

More details:

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

2,4-Dichlor-6-nitrophenol [German] [ACD/IUPAC Name]
2,4-Dichloro-6-nitrophenol [ACD/IUPAC Name]
2,4-Dichloro-6-nitrophénol [French] [ACD/IUPAC Name]
210-202-2 [EINECS]
609-89-2 [RN]
MFCD00007101 [MDL number]
Phenol, 2,4-dichloro-6-nitro- [ACD/Index Name]
SL0350000
"2,4-DICHLORO-6-NITROPHENOL"
"2,4-DICHLORO-6-NITROPHENOL"|"2,4-DICHLORO-6-NITROPHENOL"
More...

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

225436_ALDRICH [DBID]
36065_FLUKA [DBID]
AI3-14929 [DBID]
BRN 2050081 [DBID]
CCRIS 4693 [DBID]
NSC 38660 [DBID]
NSC38660 [DBID]
NSC39606 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 242.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.9±3.0 kJ/mol
Flash Point: 100.6±25.9 °C
Index of Refraction: 1.639
Molar Refractivity: 44.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.41
ACD/LogD (pH 5.5): 2.51
ACD/BCF (pH 5.5): 28.67
ACD/KOC (pH 5.5): 211.09
ACD/LogD (pH 7.4): 0.81
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.23
Polar Surface Area: 66 Å2
Polarizability: 17.6±0.5 10-24cm3
Surface Tension: 63.9±3.0 dyne/cm
Molar Volume: 123.6±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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  311.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.72E-005  (Modified Grain method)
    MP  (exp database):  122 deg C
    Subcooled liquid VP: 0.000342 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):  74.03
       log Kow used: 3.20 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  17 mg/L (25 deg C)
        Exper. Ref:  CHEM INSPECT TEST INST (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  105.78 mg/L
    Wat Sol (Exper. database match) =  17.00
       Exper. Ref:  CHEM INSPECT TEST INST (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.84E-006  atm-m3/mole
   Group Method:   3.97E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.375E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -3.804  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.004
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0945
   Biowin2 (Non-Linear Model)     :   0.0038
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2131  (months      )
   Biowin4 (Primary Survey Model) :   3.1483  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0012
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2927
 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):  0.0456 Pa (0.000342 mm Hg)
  Log Koa (Koawin est  ): 7.004
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.58E-005 
       Octanol/air (Koa) model:  2.48E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00237 
       Mackay model           :  0.00524 
       Octanol/air (Koa) model:  0.000198 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1980 E-12 cm3/molecule-sec
      Half-Life =    54.009 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0038 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  844.8
      Log Koc:  2.927 

 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 = 1.362 (BCF = 23.01)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  3.84E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      221.4  hours   (9.224 days)
    Half-Life from Model Lake :       2536  hours   (105.7 days)

 Removal In Wastewater Treatment:
    Total removal:               7.99  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.65  percent
    Total to Air:                0.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.78            1.3e+003     1000       
   Water     14.8            1.44e+003    1000       
   Soil      82.8            2.88e+003    1000       
   Sediment  0.601           1.3e+004     0          
     Persistence Time: 1.65e+003 hr

Click to predict properties on the Chemicalize site


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