ChemSpider 2D Image | 1-Iodo(1-~11~C)propane | C211CH7I

1-Iodo(1-11C)propane

  • Molecular FormulaC211CH7I
  • Average mass168.993 Da
  • Monoisotopic mass168.970673 Da
  • ChemSpider ID397487

  • Non-standard isotope - Non-standard isotope

More details:

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

1-Iod(1-11C)propan [German] [ACD/IUPAC Name]
1-Iodo(1-11C)propane [ACD/IUPAC Name]
1-Iodo(1-11C)propane [French] [ACD/IUPAC Name]
Propane-1-11C, 1-iodo- [ACD/Index Name]

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

MOLI001863 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.509
Molar Refractivity: 28.9±0.3 cm3
#H bond acceptors:
#H bond donors:
#Freely Rotating Bonds:
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area:
Polarizability: 11.5±0.5 10-24cm3
Surface Tension: 29.3±3.0 dyne/cm
Molar Volume: 96.9±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) =  2.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  112.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -69.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  38.8  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -101.3 deg C
    BP  (exp database):  102.6 deg C
    VP  (exp database):  4.31E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  390.3
       log Kow used: 2.57 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1070 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1016.3 mg/L
    Wat Sol (Exper. database match) =  1070.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.69E-003  atm-m3/mole
   Group Method:   1.04E-002  atm-m3/mole
   Exper Database: 9.01E-03  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.224E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.57  (KowWin est)
  Log Kaw used:  -0.434  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.004
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6666
   Biowin2 (Non-Linear Model)     :   0.6445
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8235  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6025  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3057
   Biowin6 (MITI Non-Linear Model):   0.1819
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8085
 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):  5.75E+003 Pa (43.1 mm Hg)
  Log Koa (Koawin est  ): 3.004
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.22E-010 
       Octanol/air (Koa) model:  2.48E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.89E-008 
       Mackay model           :  4.18E-008 
       Octanol/air (Koa) model:  1.98E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.2058 E-12 cm3/molecule-sec
      Half-Life =     8.870 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   106.446 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.03E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.79
      Log Koc:  1.641 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.870E-011  L/mol-sec
  Kb Half-Life at pH 8: 3.741E+008  years  
  Kb Half-Life at pH 7: 3.741E+009  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.281 (BCF = 19.11)
       log Kow used: 2.57 (estimated)

 Volatilization from Water:
    Henry LC:  0.00901 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.415  hours
    Half-Life from Model Lake :      124.8  hours   (5.198 days)

 Removal In Wastewater Treatment:
    Total removal:              78.17  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     1.58  percent
    Total to Air:               76.55  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       38.1            213          1000       
   Water     40.4            360          1000       
   Soil      21.2            720          1000       
   Sediment  0.315           3.24e+003    0          
     Persistence Time: 155 hr

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