ChemSpider 2D Image | (Iodomethyl)cyclobutane | C5H9I

(Iodomethyl)cyclobutane

  • Molecular FormulaC5H9I
  • Average mass196.029 Da
  • Monoisotopic mass195.974884 Da
  • ChemSpider ID2043750

More details:

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

(Iodmethyl)cyclobutan [German] [ACD/IUPAC Name]
(Iodomethyl)cyclobutane [ACD/IUPAC Name]
(Iodométhyl)cyclobutane [French] [ACD/IUPAC Name]
16408-62-1 [RN]
Cyclobutane, (iodomethyl)- [ACD/Index Name]
Cyclobutane,(iodomethyl)-
(Iodomethyl)cyclobutane over Cu
ICC1CCC1
Iodomethylcyclobutane
MFCD06410737

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

    Density: 1.8±0.1 g/cm3
    Boiling Point: 166.7±9.0 °C at 760 mmHg
    Vapour Pressure: 2.3±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 38.7±3.0 kJ/mol
    Flash Point: 66.9±13.1 °C
    Index of Refraction: 1.565
    Molar Refractivity: 36.1±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.96
    ACD/LogD (pH 5.5): 2.85
    ACD/BCF (pH 5.5): 86.62
    ACD/KOC (pH 5.5): 848.34
    ACD/LogD (pH 7.4): 2.85
    ACD/BCF (pH 7.4): 86.62
    ACD/KOC (pH 7.4): 848.34
    Polar Surface Area: 0 Å2
    Polarizability: 14.3±0.5 10-24cm3
    Surface Tension: 39.8±3.0 dyne/cm
    Molar Volume: 110.9±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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  163.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -36.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.77  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  60.78
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  254.78 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.53E-003  atm-m3/mole
   Group Method:   2.87E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.176E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -0.512  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.882
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6542
   Biowin2 (Non-Linear Model)     :   0.5560
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7660  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5649  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2500
   Biowin6 (MITI Non-Linear Model):   0.1068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5415
 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):  337 Pa (2.53 mm Hg)
  Log Koa (Koawin est  ): 3.882
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.89E-009 
       Octanol/air (Koa) model:  1.87E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.21E-007 
       Mackay model           :  7.11E-007 
       Octanol/air (Koa) model:  1.5E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.1739 E-12 cm3/molecule-sec
      Half-Life =     4.920 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    59.043 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.16E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  152.2
      Log Koc:  2.182 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.766E-013  L/mol-sec
  Kb Half-Life at pH 8: 2.828E+010  years  
  Kb Half-Life at pH 7: 2.828E+011  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.894 (BCF = 78.42)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  0.00287 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.714  hours
    Half-Life from Model Lake :      136.1  hours   (5.671 days)

 Removal In Wastewater Treatment:
    Total removal:              56.72  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     7.66  percent
    Total to Air:               48.97  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       11.3            118          1000       
   Water     19.5            360          1000       
   Soil      68.5            720          1000       
   Sediment  0.666           3.24e+003    0          
     Persistence Time: 330 hr

    Click to predict properties on the Chemicalize site


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