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Search term: MF = 'C_{9}H_{17}I'
ChemSpider 2D Image | 7-Iodo-2,6-dimethyl-2-heptene | C9H17I

7-Iodo-2,6-dimethyl-2-heptene

  • Molecular FormulaC9H17I
  • Average mass252.136 Da
  • Monoisotopic mass252.037491 Da
  • ChemSpider ID9417225

More details:

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

2-Heptene, 7-iodo-2,6-dimethyl- [ACD/Index Name]
7-Iod-2,6-dimethyl-2-hepten [German] [ACD/IUPAC Name]
7-Iodo-2,6-dimethyl-2-heptene [ACD/IUPAC Name]
7-Iodo-2,6-diméthyl-2-heptène [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 228.5±19.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.6±3.0 kJ/mol
Flash Point: 79.7±15.8 °C
Index of Refraction: 1.508
Molar Refractivity: 56.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.11
ACD/LogD (pH 5.5): 4.49
ACD/BCF (pH 5.5): 1520.87
ACD/KOC (pH 5.5): 6596.90
ACD/LogD (pH 7.4): 4.49
ACD/BCF (pH 7.4): 1520.87
ACD/KOC (pH 7.4): 6596.90
Polar Surface Area: 0 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 30.3±3.0 dyne/cm
Molar Volume: 189.7±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) =  5.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  227.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -19.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.137  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.7025
       log Kow used: 5.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.5072 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.51E-002  atm-m3/mole
   Group Method:   2.28E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.470E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.29  (KowWin est)
  Log Kaw used:  0.353  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.937
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6275
   Biowin2 (Non-Linear Model)     :   0.3608
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6420  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4840  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0670
   Biowin6 (MITI Non-Linear Model):   0.0300
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4360
 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):  17.2 Pa (0.129 mm Hg)
  Log Koa (Koawin est  ): 4.937
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.74E-007 
       Octanol/air (Koa) model:  2.12E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.3E-006 
       Mackay model           :  1.4E-005 
       Octanol/air (Koa) model:  1.7E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.6077 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.401 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.01E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1269
      Log Koc:  3.103 

 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 = 3.371 (BCF = 2351)
       log Kow used: 5.29 (estimated)

 Volatilization from Water:
    Henry LC:  0.0228 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.661  hours
    Half-Life from Model Lake :      151.3  hours   (6.303 days)

 Removal In Wastewater Treatment:
    Total removal:              94.51  percent
    Total biodegradation:        0.36  percent
    Total sludge adsorption:    64.43  percent
    Total to Air:               29.72  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0344          0.521        1000       
   Water     6.5             900          1000       
   Soil      66              1.8e+003     1000       
   Sediment  27.4            8.1e+003     0          
     Persistence Time: 1.16e+003 hr

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