ChemSpider 2D Image | 1-Iodo-3,3-dimethyl-1-butyne | C6H9I

1-Iodo-3,3-dimethyl-1-butyne

  • Molecular FormulaC6H9I
  • Average mass208.040 Da
  • Monoisotopic mass207.974884 Da
  • ChemSpider ID124414

More details:

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

1-Butyne, 1-iodo-3,3-dimethyl- [ACD/Index Name]
1-Iod-3,3-dimethyl-1-butin [German] [ACD/IUPAC Name]
1-Iodo-3,3-dimethyl-1-butyne [ACD/IUPAC Name]
1-Iodo-3,3-diméthyl-1-butyne [French] [ACD/IUPAC Name]
1-BUTYNE,1-IODO-3,3-DIMETHYL-
1-iodo-3,3-dimethylbut-1-yne
1-Iodo-3.3-dimethylbutyne
23700-63-2 [RN]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 165.5±9.0 °C at 760 mmHg
Vapour Pressure: 2.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.5±3.0 kJ/mol
Flash Point: 57.3±14.2 °C
Index of Refraction: 1.541
Molar Refractivity: 40.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.26
ACD/LogD (pH 5.5): 3.77
ACD/BCF (pH 5.5): 429.53
ACD/KOC (pH 5.5): 2668.71
ACD/LogD (pH 7.4): 3.77
ACD/BCF (pH 7.4): 429.53
ACD/KOC (pH 7.4): 2668.71
Polar Surface Area: 0 Å2
Polarizability: 16.2±0.5 10-24cm3
Surface Tension: 36.1±3.0 dyne/cm
Molar Volume: 129.8±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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  173.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  70.76
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  241.55 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.57E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.847E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -0.509  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.729
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4646
   Biowin2 (Non-Linear Model)     :   0.1586
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5273  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3941  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1621
   Biowin6 (MITI Non-Linear Model):   0.0464
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2631
 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):  215 Pa (1.61 mm Hg)
  Log Koa (Koawin est  ): 3.729
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.4E-008 
       Octanol/air (Koa) model:  1.32E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.05E-007 
       Mackay model           :  1.12E-006 
       Octanol/air (Koa) model:  1.05E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.5218 E-12 cm3/molecule-sec
      Half-Life =     1.422 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.064 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.000420 E-17 cm3/molecule-sec
      Half-Life =  2728.568 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 8.11E-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]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.779 (BCF = 60.16)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  0.00757 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.583  hours
    Half-Life from Model Lake :      138.2  hours   (5.759 days)

 Removal In Wastewater Treatment:
    Total removal:              75.80  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     4.96  percent
    Total to Air:               70.78  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       10.2            34.1         1000       
   Water     31.1            900          1000       
   Soil      57.5            1.8e+003     1000       
   Sediment  1.17            8.1e+003     0          
     Persistence Time: 258 hr

Click to predict properties on the Chemicalize site


Advertisement