ChemSpider 2D Image | Picryl chloride | C6H2ClN3O6

Picryl chloride

  • Molecular FormulaC6H2ClN3O6
  • Average mass247.550 Da
  • Monoisotopic mass246.963211 Da
  • ChemSpider ID6687

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

1-Chloro-2,4,6-trinitrobenzene
201-864-3 [EINECS]
2-Chlor-1,3,5-trinitrobenzol [German] [ACD/IUPAC Name]
2-Chloro-1,3,5-trinitrobenzene [ACD/IUPAC Name]
2-Chloro-1,3,5-trinitrobenzène [French] [ACD/IUPAC Name]
88-88-0 [RN]
Benzene, 2-chloro-1,3,5-trinitro- [ACD/Index Name]
Picryl chloride [Wiki]
Z4ZG7O5SZ9
1588666
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:53053 [DBID]
79874_FLUKA [DBID]
AI3-08846 [DBID]
BRN 1588666 [DBID]
CCRIS 3098 [DBID]
HSDB 5262 [DBID]
NSC 106297 [DBID]
NSC 1872 [DBID]
NSC106297 [DBID]
NSC1872 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 354.1±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 57.5±3.0 kJ/mol
Flash Point: 167.9±26.5 °C
Index of Refraction: 1.664
Molar Refractivity: 50.8±0.3 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.46
ACD/LogD (pH 5.5): 1.56
ACD/BCF (pH 5.5): 9.02
ACD/KOC (pH 5.5): 167.97
ACD/LogD (pH 7.4): 1.56
ACD/BCF (pH 7.4): 9.02
ACD/KOC (pH 7.4): 167.97
Polar Surface Area: 137 Å2
Polarizability: 20.1±0.5 10-24cm3
Surface Tension: 80.1±3.0 dyne/cm
Molar Volume: 136.9±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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-005  (Modified Grain method)
    MP  (exp database):  83 deg C
    Subcooled liquid VP: 3.89E-005 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):  163
       log Kow used: 2.09 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  530 mg/L (16 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56.106 mg/L
    Wat Sol (Exper. database match) =  530.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.45E-010  atm-m3/mole
   Group Method:   2.62E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.178E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -7.999  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.089
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4678
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9367  (months      )
   Biowin4 (Primary Survey Model) :   3.0001  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5645
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3992
 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):  0.00519 Pa (3.89E-005 mm Hg)
  Log Koa (Koawin est  ): 10.089
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000578 
       Octanol/air (Koa) model:  0.00301 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0205 
       Mackay model           :  0.0442 
       Octanol/air (Koa) model:  0.194 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0004 E-12 cm3/molecule-sec
      Half-Life = 28163.133 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0323 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1834
      Log Koc:  3.263 

 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 = 0.910 (BCF = 8.124)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.516E+005  hours   (1.465E+004 days)
    Half-Life from Model Lake : 3.836E+006  hours   (1.598E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  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       0.0181          6.76e+005    1000       
   Water     21.3            1.44e+003    1000       
   Soil      78.6            2.88e+003    1000       
   Sediment  0.0943          1.3e+004     0          
     Persistence Time: 1.97e+003 hr




                    

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