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Search term: MF = 'C_{5}H_{9}IO_{2}'
ChemSpider 2D Image | Methyl (2R)-3-iodo-2-methylpropanoate | C5H9IO2

Methyl (2R)-3-iodo-2-methylpropanoate

  • Molecular FormulaC5H9IO2
  • Average mass228.028 Da
  • Monoisotopic mass227.964722 Da
  • ChemSpider ID9119416

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-3-Iodo-2-méthylpropanoate de méthyle [French] [ACD/IUPAC Name]
Methyl (2R)-3-iodo-2-methylpropanoate [ACD/IUPAC Name]
Methyl-(2R)-3-iod-2-methylpropanoat [German] [ACD/IUPAC Name]
Propanoic acid, 3-iodo-2-methyl-, methyl ester, (2R)- [ACD/Index Name]
(2R)-3-Iodo-2-methyl-propionic acid methyl ester
110556-30-4 [RN]
3-Iodo-2-methyl-propionic acid methyl ester
PROPANOIC ACID, 3-IODO-2-METHYL-, METHYL ESTER, (R)-

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

Density: 1.7±0.1 g/cm3
Boiling Point: 195.2±13.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.1±3.0 kJ/mol
Flash Point: 71.9±19.8 °C
Index of Refraction: 1.509
Molar Refractivity: 39.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.85
ACD/LogD (pH 5.5): 2.15
ACD/BCF (pH 5.5): 25.21
ACD/KOC (pH 5.5): 350.65
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 25.21
ACD/KOC (pH 7.4): 350.65
Polar Surface Area: 26 Å2
Polarizability: 15.8±0.5 10-24cm3
Surface Tension: 35.8±3.0 dyne/cm
Molar Volume: 133.8±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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  192.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -21.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.514  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  564.4
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2497.7 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:   6.29E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.732E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -3.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.065
      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)    :   0.3771
   Biowin6 (MITI Non-Linear Model):   0.2240
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7089
 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):  62.5 Pa (0.469 mm Hg)
  Log Koa (Koawin est  ): 5.065
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.8E-008 
       Octanol/air (Koa) model:  2.85E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.73E-006 
       Mackay model           :  3.84E-006 
       Octanol/air (Koa) model:  2.28E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.2704 E-12 cm3/molecule-sec
      Half-Life =     8.419 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   101.033 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.79E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.59
      Log Koc:  1.292 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.628E-002  L/mol-sec
  Kb Half-Life at pH 8:     173.333  days   
  Kb Half-Life at pH 7:       4.746  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.871 (BCF = 7.429)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  6.29E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      142.1  hours   (5.921 days)
    Half-Life from Model Lake :       1677  hours   (69.87 days)

 Removal In Wastewater Treatment:
    Total removal:               2.63  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  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       5.59            202          1000       
   Water     29.9            360          1000       
   Soil      64.4            720          1000       
   Sediment  0.11            3.24e+003    0          
     Persistence Time: 445 hr

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