ChemSpider 2D Image | 2-Nitrobenzenearsonic acid | C6H6AsNO5

2-Nitrobenzenearsonic acid

  • Molecular FormulaC6H6AsNO5
  • Average mass247.037 Da
  • Monoisotopic mass246.946198 Da
  • ChemSpider ID71742

More details:






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

(2-Nitrophenyl)arsonic acid [ACD/IUPAC Name]
(2-Nitrophenyl)arsonsäure [German] [ACD/IUPAC Name]
226-485-0 [EINECS]
2-Nitrobenzenearsonic acid
5410-29-7 [RN]
Acide (2-nitrophényl)arsonique [French] [ACD/IUPAC Name]
Arsonic acid, As-(2-nitrophenyl)- [ACD/Index Name]
(o-Nitrophenyl)arsonic acid
[5410-29-7]
2-Nitrophenylarsonic Acid
More...

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

HNR3SU2Y5P [DBID]
BRN 2939905 [DBID]
NSC 12609 [DBID]
NSC12609 [DBID]
UNII:HNR3SU2Y5P [DBID]
UNII-HNR3SU2Y5P [DBID]

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

Density:
Boiling Point: 542.2±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.3±3.0 kJ/mol
Flash Point: 243.9±19.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.27
ACD/LogD (pH 5.5): -2.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 103 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  151.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.63E-009  (Modified Grain method)
    MP  (exp database):  >310 dec deg C
    Subcooled liquid VP: 1.27E-007 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):  1.344e+004
       log Kow used: -0.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.603E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3249
   Biowin2 (Non-Linear Model)     :   0.0471
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4837  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3829  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1775
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2403
 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):  1.69E-005 Pa (1.27E-007 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.177 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.865 
       Mackay model           :  0.934 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5237 E-12 cm3/molecule-sec
      Half-Life =    20.424 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.899 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1390
      Log Koc:  3.143 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-013 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 5.739E+009  hours   (2.391E+008 days)
    Half-Life from Model Lake : 6.261E+010  hours   (2.609E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.94e-005       490          1000       
   Water     46              900          1000       
   Soil      53.9            1.8e+003     1000       
   Sediment  0.0888          8.1e+003     0          
     Persistence Time: 979 hr




                    

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