ChemSpider 2D Image | N-Hydroxy-N-isopropyl-2-propanamine | C6H15NO

N-Hydroxy-N-isopropyl-2-propanamine

  • Molecular FormulaC6H15NO
  • Average mass117.189 Da
  • Monoisotopic mass117.115364 Da
  • ChemSpider ID13522273

More details:






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

2-Propanamine, N-hydroxy-N-(1-methylethyl)- [ACD/Index Name]
N-Hydroxy-N-isopropyl-2-propanamin [German] [ACD/IUPAC Name]
N-Hydroxy-N-isopropyl-2-propanamine [ACD/IUPAC Name]
N-Hydroxy-N-isopropyl-2-propanamine [French] [ACD/IUPAC Name]
3229-59-2 [RN]
5765-61-7 [RN]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 152.4±9.0 °C at 760 mmHg
Vapour Pressure: 1.9±0.6 mmHg at 25°C
Enthalpy of Vaporization: 42.9±6.0 kJ/mol
Flash Point: 41.7±17.4 °C
Index of Refraction: 1.439
Molar Refractivity: 35.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.61
ACD/LogD (pH 5.5): 0.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.99
ACD/LogD (pH 7.4): 0.95
ACD/BCF (pH 7.4): 3.07
ACD/KOC (pH 7.4): 76.40
Polar Surface Area: 23 Å2
Polarizability: 13.9±0.5 10-24cm3
Surface Tension: 28.7±3.0 dyne/cm
Molar Volume: 133.1±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) =  1.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  234.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  8.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00882  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8523
       log Kow used: 1.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9297e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.596E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.27  (KowWin est)
  Log Kaw used:  -5.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.641
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6918
   Biowin2 (Non-Linear Model)     :   0.7932
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9402  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6787  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2638
   Biowin6 (MITI Non-Linear Model):   0.2730
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1861
 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):  1.1 Pa (0.00828 mm Hg)
  Log Koa (Koawin est  ): 6.641
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.72E-006 
       Octanol/air (Koa) model:  1.07E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.81E-005 
       Mackay model           :  0.000217 
       Octanol/air (Koa) model:  8.59E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.7531 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.249 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000158 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  183.9
      Log Koc:  2.265 

 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 = 0.275 (BCF = 1.883)
       log Kow used: 1.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6095  hours   (254 days)
    Half-Life from Model Lake : 6.659E+004  hours   (2774 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.288           2.5          1000       
   Water     40.1            360          1000       
   Soil      59.5            720          1000       
   Sediment  0.0863          3.24e+003    0          
     Persistence Time: 389 hr




                    

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