ChemSpider 2D Image | Iodocyclobutane | C4H7I

Iodocyclobutane

  • Molecular FormulaC4H7I
  • Average mass182.003 Da
  • Monoisotopic mass181.959229 Da
  • ChemSpider ID10287264

More details:

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

Cyclobutane, iodo- [ACD/Index Name]
Iodcyclobutan [German] [ACD/IUPAC Name]
Iodocyclobutane [ACD/IUPAC Name]
Iodocyclobutane [French] [ACD/IUPAC Name]
38557-29-8 [RN]
BIS(DIPHENYLPHOSPHANYL)AMINE
C4H7I
MFCD20621754
N,N-BIS(DIPHENYLPHOSPHINO)AMINE

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

    Density: 1.9±0.1 g/cm3
    Boiling Point: 141.4±9.0 °C at 760 mmHg
    Vapour Pressure: 7.3±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 36.3±3.0 kJ/mol
    Flash Point: 56.6±13.1 °C
    Index of Refraction: 1.570
    Molar Refractivity: 31.4±0.4 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 2.43
    ACD/LogD (pH 5.5): 2.45
    ACD/BCF (pH 5.5): 42.66
    ACD/KOC (pH 5.5): 510.98
    ACD/LogD (pH 7.4): 2.45
    ACD/BCF (pH 7.4): 42.66
    ACD/KOC (pH 7.4): 510.98
    Polar Surface Area: 0 Å2
    Polarizability: 12.5±0.5 10-24cm3
    Surface Tension: 35.7±5.0 dyne/cm
    Molar Volume: 95.8±5.0 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) =  2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  141.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -48.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.33  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  187.5
       log Kow used: 2.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  814.59 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.67E-003  atm-m3/mole
   Group Method:   1.86E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.362E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (KowWin est)
  Log Kaw used:  -0.635  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.515
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6609
   Biowin2 (Non-Linear Model)     :   0.6045
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7970  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5851  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2423
   Biowin6 (MITI Non-Linear Model):   0.1045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5155
 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):  901 Pa (6.76 mm Hg)
  Log Koa (Koawin est  ): 3.515
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.33E-009 
       Octanol/air (Koa) model:  8.04E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.2E-007 
       Mackay model           :  2.66E-007 
       Octanol/air (Koa) model:  6.43E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1722 E-12 cm3/molecule-sec
      Half-Life =     9.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   109.498 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.93E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  78.78
      Log Koc:  1.896 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.561E-013  L/mol-sec
  Kb Half-Life at pH 8: 4.816E+010  years  
  Kb Half-Life at pH 7: 4.816E+011  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.516 (BCF = 32.83)
       log Kow used: 2.88 (estimated)

 Volatilization from Water:
    Henry LC:  0.00186 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.801  hours
    Half-Life from Model Lake :      132.8  hours   (5.532 days)

 Removal In Wastewater Treatment:
    Total removal:              45.05  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     3.52  percent
    Total to Air:               41.45  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       17.1            219          1000       
   Water     23.3            360          1000       
   Soil      59.3            720          1000       
   Sediment  0.312           3.24e+003    0          
     Persistence Time: 285 hr

    Click to predict properties on the Chemicalize site


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