ChemSpider 2D Image | 2-(2-~13~C)Propanol | C213CH8O

2-(2-13C)Propanol

  • Molecular FormulaC213CH8O
  • Average mass61.088 Da
  • Monoisotopic mass61.060871 Da
  • ChemSpider ID17341049
  • Non-standard isotope - Non-standard isotope


More details:






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

2-(2-13C)Propanol [ACD/IUPAC Name]
2-(2-13C)Propanol [German] [ACD/IUPAC Name]
2-(2-13C)Propanol [French] [ACD/IUPAC Name]
2-Propanol-2-13C [ACD/Index Name]
13C labeled 2-propanol
21388-65-8 [RN]
2-Propanol-2-13C
Isopropyl-2-13C alcohol

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

486744_ALDRICH [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.376
Molar Refractivity: 17.4±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: 6.9±0.5 10-24cm3
Surface Tension: 22.6±3.0 dyne/cm
Molar Volume: 75.9±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) =  0.28
    Log Kow (Exper. database match) =  0.05
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  66.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -89.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  49.6  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -89.5 deg C
    BP  (exp database):  82.3 deg C
    VP  (exp database):  4.54E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.024e+005
       log Kow used: 0.05 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (25 deg C)
        Exper. Ref:  RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.8724e+005 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  RIDDICK,JA ET AL. (1986)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.52E-006  atm-m3/mole
   Group Method:   1.14E-005  atm-m3/mole
   Exper Database: 8.10E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.747E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.05  (exp database)
  Log Kaw used:  -3.480  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.530
      Log Koa (experimental database):  3.410

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8777
   Biowin2 (Non-Linear Model)     :   0.9635
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2263  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8905  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6446
   Biowin6 (MITI Non-Linear Model):   0.8499
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6439
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.05E+003 Pa (45.4 mm Hg)
  Log Koa (Exp database): 3.410
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.96E-010 
       Octanol/air (Koa) model:  6.31E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.79E-008 
       Mackay model           :  3.96E-008 
       Octanol/air (Koa) model:  5.05E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.2646 E-12 cm3/molecule-sec
      Half-Life =     1.472 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.668 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.88E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.06
      Log Koc:  0.025 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.05 (expkow database)

 Volatilization from Water:
    Henry LC:  8.1E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      56.83  hours   (2.368 days)
    Half-Life from Model Lake :      684.9  hours   (28.54 days)

 Removal In Wastewater Treatment:
    Total removal:               2.30  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.45  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.67            50.6         1000       
   Water     46.4            360          1000       
   Soil      48.9            720          1000       
   Sediment  0.0857          3.24e+003    0          
     Persistence Time: 341 hr




                    

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