ChemSpider 2D Image | Phenylarsonic acid | C6H7AsO3

Phenylarsonic acid

  • Molecular FormulaC6H7AsO3
  • Average mass202.040 Da
  • Monoisotopic mass201.961121 Da
  • ChemSpider ID7087

More details:



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

202-631-9 [EINECS]
Acide phénylarsonique [French] [ACD/IUPAC Name]
Arsonic acid, As-phenyl- [ACD/Index Name]
Phenylarsonic acid [ACD/IUPAC Name]
Phenylarsonsäure [German] [ACD/IUPAC Name]
98-05-5 [RN]
arsonic acid, phenyl-
Arsonic acid,As-phenyl-
Benzenearsonic acid
More...

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

AI3-16050 [DBID]
AIDS019838 [DBID]
AIDS-019838 [DBID]
BRN 2935741 [DBID]
CHEBI:29851 [DBID]
HSDB 6381 [DBID]
NSC 15566 [DBID]
NSC15566 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      20/21-28-45-60-61 Alfa Aesar A10625
      23/25-50/53 Alfa Aesar A10625
      6.1 Alfa Aesar A10625
      Danger Alfa Aesar A10625
      DANGER: Possible cancer risk Alfa Aesar A10625
      H301-H331-H400-H410 Alfa Aesar A10625
      P261-P301+P310-P304+P340-P311-P405-P501a Alfa Aesar A10625

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

Density:
Boiling Point: 438.2±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.2±3.0 kJ/mol
Flash Point: 232.9±20.5 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.00
ACD/LogD (pH 5.5): -1.80
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.25
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 58 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) =  0.03
    Log Kow (Exper. database match) =  0.06
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.64E-007  (Modified Grain method)
    MP  (exp database):  158 dec deg C
    Subcooled liquid VP: 6.06E-006 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):  3.796e+004
       log Kow used: 0.06 (expkow database)
       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]:  1.849E-012 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)         :   0.7794
   Biowin2 (Non-Linear Model)     :   0.8742
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7747  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5611  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1522
   Biowin6 (MITI Non-Linear Model):   0.0626
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5771
 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):  0.000808 Pa (6.06E-006 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00371 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.118 
       Mackay model           :  0.229 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.2298 E-12 cm3/molecule-sec
      Half-Life =     4.797 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    57.561 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.174 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1181
      Log Koc:  3.072 

 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: 0.06 (expkow database)

 Volatilization from Water:
    Henry LC:  1.85E-012 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 4.501E+008  hours   (1.876E+007 days)
    Half-Life from Model Lake :  4.91E+009  hours   (2.046E+008 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       6.96e-005       115          1000       
   Water     38.4            360          1000       
   Soil      61.5            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 583 hr




                    

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