ChemSpider 2D Image | Cacodylic acid | C2H7AsO2

Cacodylic acid

  • Molecular FormulaC2H7AsO2
  • Average mass137.997 Da
  • Monoisotopic mass137.966202 Da
  • ChemSpider ID2418

More details:






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

75-60-5 [RN]
Acide dimethylarsenique [French]
Acide diméthylarsinique [French] [ACD/IUPAC Name]
ácido cacodílico [Portuguese]
Arsinic acid, dimethyl- [ACD/Index Name]
Cacodylic acid [Wiki]
Dimethylarsinic acid [ACD/IUPAC Name]
Dimethylarsinic acid (9CI)
Dimethylarsinosäure [German]
Dimethylarsinsäure [German] [ACD/IUPAC Name]
More...

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

20835_SIAL [DBID]
AI3-25369 [DBID]
AIDS019823 [DBID]
AIDS-019823 [DBID]
Ansar 138 [DBID]
Ansar 160 [DBID]
Ansar 560 [DBID]
BRN 1736965 [DBID]
C0125_SIGMA [DBID]
Caswell No. 133 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white crystals or powder Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Aqueous solutions react violently with active metals.Incompatible with strong oxidizing agents, strong bases. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 644 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      20/21-28-45-60-61 Alfa Aesar A12075
      23/25-50/53 Alfa Aesar A12075
      6.1 Alfa Aesar A12075
      Danger Alfa Aesar A12075
      DANGER: POISON, causes skin and lung cancer Alfa Aesar A12075
      H301-H331-H400-H410 Alfa Aesar A12075
      P261-P301+P310-P304+P340-P311-P405-P501a Alfa Aesar A12075
      R23/24/25,R36/37/38,R45,R58,R68 SynQuest 9121-1-X0
      S13,S20,S22,S24/25,S26,S36/37/39,S45,S61 SynQuest 9121-1-X0
      Safety glasses, gloves, good ventilation. Treat as a possible carcinogen. Oxford University Chemical Safety Data (No longer updated) More details
      Toxic/Air Sensitive/Hygroscopic/Store under Argon SynQuest 61021
      Toxic/Irritant/Air Sensitive/Hygroscopic/Store under Argon SynQuest 9121-1-X0
    • Drug Status:

      experimental Microsource [01503947]
    • Compound Source:

      synthetic Microsource [01503947]

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

Density:
Boiling Point: 253.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 57.0±6.0 kJ/mol
Flash Point: 109.4±17.3 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.62
ACD/LogD (pH 5.5): -1.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.43
ACD/LogD (pH 7.4): -2.19
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 37 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) =  0.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  175.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  12.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00456  (Modified Grain method)
    MP  (exp database):  195 deg C
    BP  (exp database):  > 200 deg C
    Subcooled liquid VP: 0.279 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):  1.348e+005
       log Kow used: 0.36 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2e+006 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  2000000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 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]:  6.142E-009 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)         :   0.6818
   Biowin2 (Non-Linear Model)     :   0.7406
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8942  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6486  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3024
   Biowin6 (MITI Non-Linear Model):   0.1948
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6769
 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):  37.2 Pa (0.279 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.06E-008 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.91E-006 
       Mackay model           :  6.45E-006 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5208 E-12 cm3/molecule-sec
      Half-Life =    20.538 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.68E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  48.64
      Log Koc:  1.687 

 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: 0.36 (estimated)

 Volatilization from Water:
    Henry LC:  6.14E-009 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:  1.12E+005  hours   (4666 days)
    Half-Life from Model Lake : 1.222E+006  hours   (5.09E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       0.141           493          1000       
   Water     37.9            360          1000       
   Soil      61.8            720          1000       
   Sediment  0.0709          3.24e+003    0          
     Persistence Time: 581 hr




                    

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