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

1-Iodo-3,3-dimethylbutane

  • Molecular FormulaC6H13I
  • Average mass212.072 Da
  • Monoisotopic mass212.006180 Da
  • ChemSpider ID13415473

More details:






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

15672-88-5 [RN]
1-Iod-3,3-dimethylbutan [German] [ACD/IUPAC Name]
1-Iodo-3,3-dimethylbutane [ACD/IUPAC Name]
1-Iodo-3,3-diméthylbutane [French] [ACD/IUPAC Name]
Butane, 1-iodo-3,3-dimethyl- [ACD/Index Name]
1-Iodo-3,3-dimethylbutane stabilized over Copper
1-iodo-3,3-dimethylbutane,
Butane,1-iodo-3,3-dimethyl-
MFCD06797756 [MDL number]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 152.4±8.0 °C at 760 mmHg
Vapour Pressure: 4.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.3±3.0 kJ/mol
Flash Point: 36.5±14.6 °C
Index of Refraction: 1.496
Molar Refractivity: 42.8±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): 3.41
ACD/BCF (pH 5.5): 230.79
ACD/KOC (pH 5.5): 1710.80
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 230.79
ACD/KOC (pH 7.4): 1710.80
Polar Surface Area: 0 Å2
Polarizability: 17.0±0.5 10-24cm3
Surface Tension: 29.0±3.0 dyne/cm
Molar Volume: 146.4±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) =  3.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  158.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -38.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.56  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  16.51
       log Kow used: 3.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  76.414 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:   3.54E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.017E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.94  (KowWin est)
  Log Kaw used:  -0.032  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.972
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4627
   Biowin2 (Non-Linear Model)     :   0.1511
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5184  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3883  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2489
   Biowin6 (MITI Non-Linear Model):   0.0928
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3151
 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):  435 Pa (3.26 mm Hg)
  Log Koa (Koawin est  ): 3.972
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.9E-009 
       Octanol/air (Koa) model:  2.3E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.49E-007 
       Mackay model           :  5.52E-007 
       Octanol/air (Koa) model:  1.84E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.6392 E-12 cm3/molecule-sec
      Half-Life =     6.525 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    78.303 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.01E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  178.2
      Log Koc:  2.251 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.166E-011  L/mol-sec
  Kb Half-Life at pH 8: 1.884E+009  years  
  Kb Half-Life at pH 7: 1.884E+010  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.330 (BCF = 213.9)
       log Kow used: 3.94 (estimated)

 Volatilization from Water:
    Henry LC:  0.0354 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1.51  hours
    Half-Life from Model Lake :      138.6  hours   (5.774 days)

 Removal In Wastewater Treatment:
    Total removal:              94.09  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:    16.45  percent
    Total to Air:               77.55  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       17.7            157          1000       
   Water     25.1            900          1000       
   Soil      52              1.8e+003     1000       
   Sediment  5.15            8.1e+003     0          
     Persistence Time: 312 hr




                    

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