ChemSpider 2D Image | 1-chloro-2,5-dinitrobenzene | C6H3ClN2O4

1-chloro-2,5-dinitrobenzene

  • Molecular FormulaC6H3ClN2O4
  • Average mass202.552 Da
  • Monoisotopic mass201.978134 Da
  • ChemSpider ID89063

More details:

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

1-chloro-2,5-dinitrobenzene
2-Chlor-1,4-dinitrobenzol [German] [ACD/IUPAC Name]
2-CHLORO-1,4-DINITROBENZENE [ACD/IUPAC Name]
2-Chloro-1,4-dinitrobenzène [French] [ACD/IUPAC Name]
619-16-9 [RN]
Benzene, 2-chloro-1,4-dinitro- [ACD/Index Name]
"2-CHLORO-1,4-DINITROBENZENE"
"2-CHLORO-1,4-DINITROBENZENE"|"2-CHLORO-1,4-DINITROBENZENE"
1H-Pyrazole-5-carbohydrazide [ACD/IUPAC Name]
6309-86-0 [RN]
More...

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

6TGA767QWV [DBID]
AIDS127274 [DBID]
AIDS-127274 [DBID]
NSC 154554 [DBID]
NSC154554 [DBID]
UNII:6TGA767QWV [DBID]
ZINC04427538 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 320.1±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 53.9±3.0 kJ/mol
Flash Point: 147.4±22.3 °C
Index of Refraction: 1.625
Molar Refractivity: 44.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.85
ACD/LogD (pH 5.5): 2.15
ACD/BCF (pH 5.5): 25.21
ACD/KOC (pH 5.5): 350.63
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 25.21
ACD/KOC (pH 7.4): 350.63
Polar Surface Area: 92 Å2
Polarizability: 17.5±0.5 10-24cm3
Surface Tension: 64.3±3.0 dyne/cm
Molar Volume: 125.1±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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  313.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000205  (Modified Grain method)
    Subcooled liquid VP: 0.000935 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):  198.1
       log Kow used: 2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  114.15 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.22E-008  atm-m3/mole
   Group Method:   3.15E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.758E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -5.595  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.865
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1414
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2058  (months      )
   Biowin4 (Primary Survey Model) :   3.1734  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2348
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2806
 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):  0.125 Pa (0.000935 mm Hg)
  Log Koa (Koawin est  ): 7.865
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.41E-005 
       Octanol/air (Koa) model:  1.8E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000868 
       Mackay model           :  0.00192 
       Octanol/air (Koa) model:  0.00144 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0150 E-12 cm3/molecule-sec
      Half-Life =   714.070 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00139 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  363.8
      Log Koc:  2.561 

 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 = 1.050 (BCF = 11.22)
       log Kow used: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2647  hours   (110.3 days)
    Half-Life from Model Lake : 2.899E+004  hours   (1208 days)

 Removal In Wastewater Treatment:
    Total removal:               2.60  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.49  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.17            1.71e+004    1000       
   Water     21              1.44e+003    1000       
   Soil      77.7            2.88e+003    1000       
   Sediment  0.121           1.3e+004     0          
     Persistence Time: 1.62e+003 hr

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