ChemSpider 2D Image | (S)-dimepranol | C5H13NO

(S)-dimepranol

  • Molecular FormulaC5H13NO
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5323194
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2S)-1-(Dimethylamino)-2-propanol [German] [ACD/IUPAC Name]
(2S)-1-(Dimethylamino)-2-propanol [ACD/IUPAC Name]
(2S)-1-(Diméthylamino)-2-propanol [French] [ACD/IUPAC Name]
(2S)-1-(Dimethylamino)Propan-2-Ol
(S)-dimepranol
2-Propanol, 1-(dimethylamino)-, (2S)- [ACD/Index Name]
53636-17-2 [RN]
(2R)-1-dimethylaminopropan-2-ol
(S)-(+)-1-DIMETHYLAMINO-2-PROPANOL
(S)(+)-L-DIMETHYLAMINO-2-PROPANOL
More...

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

Y46IE54IB6 [DBID]
462039_ALDRICH [DBID]
CCRIS 4693 [DBID]
MFCD00065950 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-13546]
    • Safety:

      20/21/22 Novochemy [NC-13546]
      20/21/36/37/39 Novochemy [NC-13546]
      GHS07; GHS09 Novochemy [NC-13546]
      H332; H403 Novochemy [NC-13546]
      P305+P351+P338; P376; P270 Novochemy [NC-13546]
      R22 Novochemy [NC-13546]
      Warning Novochemy [NC-13546]

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  137.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -40.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.06  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -85 deg C
    BP  (exp database):  126 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -0.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.35E-009  atm-m3/mole
   Group Method:   4.15E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.869E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.52  (KowWin est)
  Log Kaw used:  -7.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.497
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6519
   Biowin2 (Non-Linear Model)     :   0.6079
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8764  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5403  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4815
   Biowin6 (MITI Non-Linear Model):   0.5250
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4846
 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):  617 Pa (4.63 mm Hg)
  Log Koa (Koawin est  ): 6.497
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.86E-009 
       Octanol/air (Koa) model:  7.71E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.76E-007 
       Mackay model           :  3.89E-007 
       Octanol/air (Koa) model:  6.17E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.8726 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.461 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.82E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.476
      Log Koc:  0.394 

 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: -0.52 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.433E+005  hours   (5971 days)
    Half-Life from Model Lake : 1.563E+006  hours   (6.514E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0782          2.92         1000       
   Water     40.5            360          1000       
   Soil      59.3            720          1000       
   Sediment  0.0744          3.24e+003    0          
     Persistence Time: 513 hr




                    

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