ChemSpider 2D Image | (2S)-1-Iodo-2,3-dimethylbutane | C6H13I

(2S)-1-Iodo-2,3-dimethylbutane

  • Molecular FormulaC6H13I
  • Average mass212.072 Da
  • Monoisotopic mass212.006180 Da
  • ChemSpider ID9151959

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-1-Iod-2,3-dimethylbutan [German] [ACD/IUPAC Name]
(2S)-1-Iodo-2,3-dimethylbutane [ACD/IUPAC Name]
(2S)-1-Iodo-2,3-diméthylbutane [French] [ACD/IUPAC Name]
Butane, 1-iodo-2,3-dimethyl-, (2S)- [ACD/Index Name]
71486-02-7 [RN]
BUTANE, 1-IODO-2,3-DIMETHYL-, (S)-

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

Density: 1.4±0.1 g/cm3
Boiling Point: 162.4±8.0 °C at 760 mmHg
Vapour Pressure: 2.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.3±3.0 kJ/mol
Flash Point: 46.3±14.6 °C
Index of Refraction: 1.493
Molar Refractivity: 42.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.79
ACD/LogD (pH 5.5): 3.45
ACD/BCF (pH 5.5): 248.92
ACD/KOC (pH 5.5): 1805.94
ACD/LogD (pH 7.4): 3.45
ACD/BCF (pH 7.4): 248.92
ACD/KOC (pH 7.4): 1805.94
Polar Surface Area: 0 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 28.4±3.0 dyne/cm
Molar Volume: 147.2±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) =  3.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  153.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -55.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.36  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  17.72
       log Kow used: 3.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  87.197 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.27E-002  atm-m3/mole
   Group Method:   4.25E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.866E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.90  (KowWin est)
  Log Kaw used:  -0.032  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.932
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6466
   Biowin2 (Non-Linear Model)     :   0.4993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7305  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5418  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0305
   Biowin6 (MITI Non-Linear Model):   0.0353
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2917
 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):  533 Pa (4 mm Hg)
  Log Koa (Koawin est  ): 3.932
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.62E-009 
       Octanol/air (Koa) model:  2.1E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.03E-007 
       Mackay model           :  4.5E-007 
       Octanol/air (Koa) model:  1.68E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.5946 E-12 cm3/molecule-sec
      Half-Life =     2.328 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.936 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.27E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  206.4
      Log Koc:  2.315 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.098E-013  L/mol-sec
  Kb Half-Life at pH 8: 2.414E+010  years  
  Kb Half-Life at pH 7: 2.414E+011  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.303 (BCF = 200.7)
       log Kow used: 3.90 (estimated)

 Volatilization from Water:
    Henry LC:  0.0425 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.506  hours
    Half-Life from Model Lake :      138.5  hours   (5.773 days)

 Removal In Wastewater Treatment:
    Total removal:              94.95  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:    15.23  percent
    Total to Air:               79.65  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       14              55.9         1000       
   Water     30.3            900          1000       
   Soil      50              1.8e+003     1000       
   Sediment  5.66            8.1e+003     0          
     Persistence Time: 258 hr

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