ChemSpider 2D Image | MFCD00134435 | C3D7I

MFCD00134435

  • Molecular FormulaC3D7I
  • Average mass177.035 Da
  • Monoisotopic mass177.003174 Da
  • ChemSpider ID13081749

  • Non-standard isotope - Non-standard isotope

More details:

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

101927-33-7 [RN]
2-Iod(2H7)propan [German] [ACD/IUPAC Name]
2-Iodo(2H7)propane [ACD/IUPAC Name]
2-Iodo(2H7)propane [French] [ACD/IUPAC Name]
2-Iodopropane-d7
Isopropyl-d7 iodide
MFCD00134435
Propane-1,1,1,2,3,3,3-d7, 2-iodo- [ACD/Index Name]
1,1,1,2,3,3,3-heptadeuterio-2-iodopropane
2-iodo-[1,1,1,2,3,3,3-2H7]-propane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

377023_ALDRICH [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 91.3±8.0 °C at 760 mmHg
Vapour Pressure: 61.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 30.7±0.0 kJ/mol
Flash Point: 42.2±0.0 °C
Index of Refraction: 1.506
Molar Refractivity: 28.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.38
ACD/LogD (pH 5.5): 2.42
ACD/BCF (pH 5.5): 40.71
ACD/KOC (pH 5.5): 494.09
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 40.71
ACD/KOC (pH 7.4): 494.09
Polar Surface Area: 0 Å2
Polarizability: 11.4±0.5 10-24cm3
Surface Tension: 27.6±3.0 dyne/cm
Molar Volume: 97.3±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) =  2.50
    Log Kow (Exper. database match) =  2.89
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  98.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -81.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  66.1  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -90 deg C
    BP  (exp database):  89.5 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):  209.3
       log Kow used: 2.89 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1400 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1703.2 mg/L
    Wat Sol (Exper. database match) =  1400.00
       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:   1.14E-002  atm-m3/mole
   Exper Database: 6.89E-03  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.064E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (exp database)
  Log Kaw used:  -0.550  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.440
      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)    :   0.1566
   Biowin6 (MITI Non-Linear Model):   0.0800
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5111
 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  ): 3.440
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.22E-010 
       Octanol/air (Koa) model:  6.76E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.89E-008 
       Mackay model           :  4.18E-008 
       Octanol/air (Koa) model:  5.41E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1724 E-12 cm3/molecule-sec
      Half-Life =     9.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   109.482 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    :  35.04
      Log Koc:  1.545 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.212E-009  L/mol-sec
  Kb Half-Life at pH 8: 9.931E+006  years  
  Kb Half-Life at pH 7: 9.931E+007  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.525 (BCF = 33.52)
       log Kow used: 2.89 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00689 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.441  hours
    Half-Life from Model Lake :        125  hours   (5.21 days)

 Removal In Wastewater Treatment:
    Total removal:              73.61  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     2.77  percent
    Total to Air:               70.79  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       29.1            219          1000       
   Water     32.4            360          1000       
   Soil      38.1            720          1000       
   Sediment  0.442           3.24e+003    0          
     Persistence Time: 194 hr

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