ChemSpider 2D Image | 1-Amino-3-methoxy-2-propanol | C4H11NO2

1-Amino-3-methoxy-2-propanol

  • Molecular FormulaC4H11NO2
  • Average mass105.136 Da
  • Monoisotopic mass105.078979 Da
  • ChemSpider ID110883

More details:

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

1-Amino-3-methoxy-2-propanol [ACD/IUPAC Name]
1-Amino-3-methoxy-2-propanol [German] [ACD/IUPAC Name]
1-Amino-3-méthoxy-2-propanol [French] [ACD/IUPAC Name]
1-amino-3-methoxypropan-2-ol
2-Propanol, 1-amino-3-methoxy- [ACD/Index Name]
(R)-1-Amino-3-methoxy-propan-2-ol
(R)-1-AMINO-3-METHOXYPROPAN-2-OL
(S)-1-AMINO-3-METHOXYPROPAN-2-OL
1-Amino-3-methoxy-propan-2-ol
1-amino-3-methoxypropan-2-ol|2-propanol, 1-amino-3-methoxy-
More...

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

MFCD00462795 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 197.0±20.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 50.4±6.0 kJ/mol
    Flash Point: 73.0±21.8 °C
    Index of Refraction: 1.446
    Molar Refractivity: 27.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -1.04
    ACD/LogD (pH 5.5): -3.71
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.26
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 55 Å2
    Polarizability: 10.8±0.5 10-24cm3
    Surface Tension: 37.8±3.0 dyne/cm
    Molar Volume: 102.5±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) =  -1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  175.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  0.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.317  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.96 (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 :   5.72E-012  atm-m3/mole
   Group Method:   3.70E-013  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.385E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.96  (KowWin est)
  Log Kaw used:  -9.631  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.671
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6627
   Biowin2 (Non-Linear Model)     :   0.5779
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1426  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8590  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6438
   Biowin6 (MITI Non-Linear Model):   0.7071
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6954
 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):  37.6 Pa (0.282 mm Hg)
  Log Koa (Koawin est  ): 7.671
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.98E-008 
       Octanol/air (Koa) model:  1.15E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.88E-006 
       Mackay model           :  6.38E-006 
       Octanol/air (Koa) model:  0.00092 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.9340 E-12 cm3/molecule-sec
      Half-Life =     0.214 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.570 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.63E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -1.96 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-013 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.623E+009  hours   (6.761E+007 days)
    Half-Life from Model Lake :  1.77E+010  hours   (7.375E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       8.72e-006       5.14         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


    Advertisement