ChemSpider 2D Image | p-Azobenzenearsonate | C12H12As2N2O6

p-Azobenzenearsonate

  • Molecular FormulaC12H12As2N2O6
  • Average mass430.077 Da
  • Monoisotopic mass429.912720 Da
  • ChemSpider ID22205
  • Double-bond stereo - Double-bond stereo


More details:






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

[(E)-1,2-Diazendiyldi-4,1-phenylen]bis(arsonsäure) [German] [ACD/IUPAC Name]
[(E)-1,2-Diazenediyldi-4,1-phenylene]bis(arsonic acid) [ACD/IUPAC Name]
Acide [(E)-1,2-diazènediyldi-4,1-phénylène]bis(arsonique) [French] [ACD/IUPAC Name]
Arsonic acid, As,As'-[(E)-1,2-diazenediyldi-4,1-phenylene]bis- [ACD/Index Name]
p-Azobenzenearsonate
(4,4'-azodiphenyl)bisarsonic acid
[(E)-diazene-1,2-diyldibenzene-4,1-diyl]bis(arsonic acid)
114994-82-0 [RN]
3161641
4-((4-arsonophenyl)diazenyl)phenylarsonic acid
More...

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

NCGC00013163 [DBID]
NCI60_000842 [DBID]
NCIStruc1_001002 [DBID]
NCIStruc2_001251 [DBID]
NSC13705 [DBID]
NSC-13705 [DBID]
  • Miscellaneous

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

Density:
Boiling Point: 813.3±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 123.9±3.0 kJ/mol
Flash Point: 445.6±37.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -0.62
ACD/LogD (pH 5.5): -4.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 140 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) =  -0.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  554.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-015  (Modified Grain method)
    Subcooled liquid VP: 3.02E-013 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):  1127
       log Kow used: -0.22 (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]:  7.582E-019 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)         :   0.3010
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9484  (months      )
   Biowin4 (Primary Survey Model) :   3.1744  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5475
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0726
 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):  4.03E-011 Pa (3.02E-013 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.45E+004 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.1054 E-12 cm3/molecule-sec
      Half-Life =     5.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    60.964 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.951E+004
      Log Koc:  4.998 

 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 = 1.000 (BCF = 10)
       log Kow used: -0.22 (estimated)

 Volatilization from Water:
    Henry LC:  7.58E-019 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.601E+015  hours   (6.672E+013 days)
    Half-Life from Model Lake : 1.747E+016  hours   (7.279E+014 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       4.1e-005        122          1000       
   Water     49.1            1.44e+003    1000       
   Soil      50.8            2.88e+003    1000       
   Sediment  0.0959          1.3e+004     0          
     Persistence Time: 1.18e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form