ChemSpider 2D Image | Benzene, pentachloronitroso- | C6Cl5NO

Benzene, pentachloronitroso-

  • Molecular FormulaC6Cl5NO
  • Average mass279.335 Da
  • Monoisotopic mass276.842255 Da
  • ChemSpider ID133803

More details:

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

1,2,3,4,5-Pentachlor-6-nitrosobenzol [German] [ACD/IUPAC Name]
1,2,3,4,5-Pentachloro-6-nitrosobenzene [ACD/IUPAC Name]
1,2,3,4,5-Pentachloro-6-nitrosobenzène [French] [ACD/IUPAC Name]
Benzene, 1,2,3,4,5-pentachloro-6-nitroso- [ACD/Index Name]
Benzene, pentachloronitroso-
13665-49-1 [RN]
Benzene,1,2,3,4,5-pentachloro-6-nitroso-
pentachloronitrosobenzene

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

Density: 1.9±0.1 g/cm3
Boiling Point: 385.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.0±3.0 kJ/mol
Flash Point: 171.2±17.1 °C
Index of Refraction: 1.652
Molar Refractivity: 54.6±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.76
ACD/LogD (pH 5.5): 4.66
ACD/BCF (pH 5.5): 2041.22
ACD/KOC (pH 5.5): 8143.60
ACD/LogD (pH 7.4): 4.66
ACD/BCF (pH 7.4): 2041.22
ACD/KOC (pH 7.4): 8143.60
Polar Surface Area: 29 Å2
Polarizability: 21.6±0.5 10-24cm3
Surface Tension: 52.1±7.0 dyne/cm
Molar Volume: 149.2±7.0 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) =  5.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  287.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000708  (Modified Grain method)
    Subcooled liquid VP: 0.00374 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):  0.7336
       log Kow used: 5.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.36031 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.547E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.09  (KowWin est)
  Log Kaw used:  -3.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.378
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2975
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5489  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6180  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0880
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1753
 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):  0.499 Pa (0.00374 mm Hg)
  Log Koa (Koawin est  ): 8.378
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.02E-006 
       Octanol/air (Koa) model:  5.86E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000217 
       Mackay model           :  0.000481 
       Octanol/air (Koa) model:  0.00467 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1529 E-12 cm3/molecule-sec
      Half-Life =    69.939 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000349 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1091
      Log Koc:  3.038 

 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 = 3.216 (BCF = 1644)
       log Kow used: 5.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      79.37  hours   (3.307 days)
    Half-Life from Model Lake :       1006  hours   (41.92 days)

 Removal In Wastewater Treatment:
    Total removal:              80.40  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.60  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.551           1.68e+003    1000       
   Water     3.99            4.32e+003    1000       
   Soil      71.9            8.64e+003    1000       
   Sediment  23.6            3.89e+004    0          
     Persistence Time: 5.87e+003 hr

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