ChemSpider 2D Image | Arsenobetaine | C5H11AsO2

Arsenobetaine

  • Molecular FormulaC5H11AsO2
  • Average mass178.061 Da
  • Monoisotopic mass177.997498 Da
  • ChemSpider ID43109

More details:

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

(Trimethylarsonio)acetat [German] [ACD/IUPAC Name]
(Trimethylarsonio)acetate [ACD/IUPAC Name]
(Triméthylarsonio)acétate [French] [ACD/IUPAC Name]
2-(Trimethylarsonio)acetate
64436-13-1 [RN]
Arsenobetaine [Wiki]
Arsonium, (carboxymethyl)trimethyl-, inner salt [ACD/Index Name]
CH9750000
MFCD01311729
UWC1LS4V3I
More...

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

3933180 [DBID]
11093_FLUKA [DBID]
BCR626_FLUKA [DBID]
BRN 3933180 [DBID]
CCRIS 5277 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Toxicity:

      Arsenic Compound; Organic Compound; Organometallic; Food Toxin; Metabolite; Animal Toxin; Natural Compound Toxin, Toxin-Target Database T3D0301

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 40 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) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  239.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  47.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0277  (Modified Grain method)
    Subcooled liquid VP: 0.0449 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):  2103
       log Kow used: 2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5298e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.25E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.121E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  -3.593  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.713
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7345
   Biowin2 (Non-Linear Model)     :   0.7493
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1658  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9735  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4082
   Biowin6 (MITI Non-Linear Model):   0.2591
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8101
 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):  5.99 Pa (0.0449 mm Hg)
  Log Koa (Koawin est  ): 5.713
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.01E-007 
       Octanol/air (Koa) model:  1.27E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.81E-005 
       Mackay model           :  4.01E-005 
       Octanol/air (Koa) model:  1.01E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.0719 E-12 cm3/molecule-sec
      Half-Life =     5.162 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    61.949 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.91E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.886
      Log Koc:  0.689 

 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: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  6.25E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      127.1  hours   (5.295 days)
    Half-Life from Model Lake :       1499  hours   (62.45 days)

 Removal In Wastewater Treatment:
    Total removal:               2.71  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.27  percent
    Total to Air:                0.35  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.82            124          1000       
   Water     29.3            360          1000       
   Soil      65.8            720          1000       
   Sediment  0.119           3.24e+003    0          
     Persistence Time: 446 hr

Click to predict properties on the Chemicalize site


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