ChemSpider 2D Image | (2S)-1-Butoxy-3-iodo-2-propanol | C7H15IO2

(2S)-1-Butoxy-3-iodo-2-propanol

  • Molecular FormulaC7H15IO2
  • Average mass258.097 Da
  • Monoisotopic mass258.011658 Da
  • ChemSpider ID8530583

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-1-Butoxy-3-iod-2-propanol [German] [ACD/IUPAC Name]
(2S)-1-Butoxy-3-iodo-2-propanol [ACD/IUPAC Name]
(2S)-1-Butoxy-3-iodo-2-propanol [French] [ACD/IUPAC Name]
2-Propanol, 1-butoxy-3-iodo-, (2S)- [ACD/Index Name]
147118-45-4 [RN]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 261.4±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 58.0±6.0 kJ/mol
Flash Point: 111.9±24.6 °C
Index of Refraction: 1.518
Molar Refractivity: 50.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.31
ACD/LogD (pH 5.5): 2.05
ACD/BCF (pH 5.5): 21.41
ACD/KOC (pH 5.5): 311.97
ACD/LogD (pH 7.4): 2.05
ACD/BCF (pH 7.4): 21.41
ACD/KOC (pH 7.4): 311.97
Polar Surface Area: 29 Å2
Polarizability: 20.1±0.5 10-24cm3
Surface Tension: 39.3±3.0 dyne/cm
Molar Volume: 167.2±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) =  1.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  269.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  32.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000775  (Modified Grain method)
    Subcooled liquid VP: 0.00091 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2242
       log Kow used: 1.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8406.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.70E-009  atm-m3/mole
   Group Method:   8.48E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.174E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.74  (KowWin est)
  Log Kaw used:  -6.402  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.142
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5445
   Biowin2 (Non-Linear Model)     :   0.2452
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0784  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8641  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3037
   Biowin6 (MITI Non-Linear Model):   0.1233
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2784
 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):  0.121 Pa (0.00091 mm Hg)
  Log Koa (Koawin est  ): 8.142
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.47E-005 
       Octanol/air (Koa) model:  3.4E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000892 
       Mackay model           :  0.00197 
       Octanol/air (Koa) model:  0.00272 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.9432 E-12 cm3/molecule-sec
      Half-Life =     0.447 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.361 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00143 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.642 (BCF = 4.383)
       log Kow used: 1.74 (estimated)

 Volatilization from Water:
    Henry LC:  8.48E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.109E+006  hours   (4.622E+004 days)
    Half-Life from Model Lake :  1.21E+007  hours   (5.042E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0168          10.7         1000       
   Water     26.1            360          1000       
   Soil      73.8            720          1000       
   Sediment  0.0724          3.24e+003    0          
     Persistence Time: 673 hr

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