ChemSpider 2D Image | Isopropyl(propyl)arsinic acid | C6H15AsO2

Isopropyl(propyl)arsinic acid

  • Molecular FormulaC6H15AsO2
  • Average mass194.104 Da
  • Monoisotopic mass194.028809 Da
  • ChemSpider ID276166

More details:

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

Acide isopropyl(propyl)arsinique [French] [ACD/IUPAC Name]
Arsinic acid, (1-methylethyl)propyl- [ACD/Index Name]
Isopropyl(propyl)arsinic acid [ACD/IUPAC Name]
Isopropyl(propyl)arsinsäure [German] [ACD/IUPAC Name]
ANTINEOPLASTIC-221692

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

NSC221692 [DBID]

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

Density:
Boiling Point: 286.2±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 61.0±6.0 kJ/mol
Flash Point: 133.3±17.3 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.32
ACD/LogD (pH 5.5): 0.51
ACD/BCF (pH 5.5): 1.40
ACD/KOC (pH 5.5): 43.42
ACD/LogD (pH 7.4): -0.32
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.54
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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  241.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  49.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00319  (Modified Grain method)
    Subcooled liquid VP: 0.0053 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):  1796
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37336 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]:  4.536E-007 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)         :   0.6551
   Biowin2 (Non-Linear Model)     :   0.5628
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7702  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5677  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1841
   Biowin6 (MITI Non-Linear Model):   0.0945
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4835
 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):  0.707 Pa (0.0053 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.25E-006 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000153 
       Mackay model           :  0.00034 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.1150 E-12 cm3/molecule-sec
      Half-Life =     1.749 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.990 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000246 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  565.6
      Log Koc:  2.753 

 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 = 1.037 (BCF = 10.89)
       log Kow used: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  4.54E-007 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:       1800  hours   (74.98 days)
    Half-Life from Model Lake : 1.975E+004  hours   (822.8 days)

 Removal In Wastewater Treatment:
    Total removal:               2.59  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.47  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.1             42           1000       
   Water     26.6            360          1000       
   Soil      71.1            720          1000       
   Sediment  0.13            3.24e+003    0          
     Persistence Time: 495 hr

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