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Search term: MF = 'C_{5}H_{9}IO_{2}'
ChemSpider 2D Image | Propyl iodoacetate | C5H9IO2

Propyl iodoacetate

  • Molecular FormulaC5H9IO2
  • Average mass228.028 Da
  • Monoisotopic mass227.964722 Da
  • ChemSpider ID4934907

More details:

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

Acetic acid, 2-iodo-, propyl ester [ACD/Index Name]
Iodoacétate de propyle [French] [ACD/IUPAC Name]
Propyl iodoacetate [ACD/IUPAC Name]
Propyl-iodacetat [German] [ACD/IUPAC Name]
83004-93-7 [RN]
ACETIC ACID, IODO-, PROPYL ESTER
Iodoacetic acid propyl ester

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

Density: 1.7±0.1 g/cm3
Boiling Point: 200.2±13.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.6±3.0 kJ/mol
Flash Point: 74.9±19.8 °C
Index of Refraction: 1.511
Molar Refractivity: 40.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.25
ACD/LogD (pH 5.5): 2.05
ACD/BCF (pH 5.5): 21.42
ACD/KOC (pH 5.5): 312.07
ACD/LogD (pH 7.4): 2.05
ACD/BCF (pH 7.4): 21.42
ACD/KOC (pH 7.4): 312.07
Polar Surface Area: 26 Å2
Polarizability: 15.8±0.5 10-24cm3
Surface Tension: 37.4±3.0 dyne/cm
Molar Volume: 133.4±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  204.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -10.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.282  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  488.5
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1490.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.31E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.732E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -3.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.135
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8132
   Biowin2 (Non-Linear Model)     :   0.9792
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8355  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7477  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5261
   Biowin6 (MITI Non-Linear Model):   0.4248
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0063
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  34.5 Pa (0.259 mm Hg)
  Log Koa (Koawin est  ): 5.135
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.69E-008 
       Octanol/air (Koa) model:  3.35E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.14E-006 
       Mackay model           :  6.95E-006 
       Octanol/air (Koa) model:  2.68E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.6184 E-12 cm3/molecule-sec
      Half-Life =     4.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    49.020 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.04E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.85
      Log Koc:  1.339 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.851E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.022  days   
  Kb Half-Life at pH 7:      10.218  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.928 (BCF = 8.463)
       log Kow used: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  2.31E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      39.81  hours   (1.659 days)
    Half-Life from Model Lake :        561  hours   (23.37 days)

 Removal In Wastewater Treatment:
    Total removal:               3.59  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  percent
    Total to Air:                1.25  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.16            98           1000       
   Water     29.2            360          1000       
   Soil      65.5            720          1000       
   Sediment  0.117           3.24e+003    0          
     Persistence Time: 423 hr

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