ChemSpider 2D Image | 2-(Aminooxy)propane | C3H9NO

2-(Aminooxy)propane

  • Molecular FormulaC3H9NO
  • Average mass75.110 Da
  • Monoisotopic mass75.068413 Da
  • ChemSpider ID2049472

More details:

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

2-(Aminooxy)propan [German] [ACD/IUPAC Name]
2-(Aminooxy)propane [ACD/IUPAC Name]
2-(Aminooxy)propane [French] [ACD/IUPAC Name]
Hydroxylamine, O-(1-methylethyl)- [ACD/Index Name]
O-(1-Methylethyl)hydroxylamine
4427-29-6 [RN]
isopropoxyamine
MFCD07473527
O-(propan-2-yl)hydroxylamine
o-Isopropylhydroxylamine

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

Density: 0.8±0.1 g/cm3
Boiling Point: 92.2±9.0 °C at 760 mmHg
Vapour Pressure: 52.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.2±3.0 kJ/mol
Flash Point: 10.7±12.4 °C
Index of Refraction: 1.394
Molar Refractivity: 21.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.65
ACD/LogD (pH 5.5): -0.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.56
ACD/LogD (pH 7.4): 0.37
ACD/BCF (pH 7.4): 1.12
ACD/KOC (pH 7.4): 37.15
Polar Surface Area: 35 Å2
Polarizability: 8.4±0.5 10-24cm3
Surface Tension: 24.9±3.0 dyne/cm
Molar Volume: 88.5±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) =  0.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  73.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -64.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  113  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.935e+004
       log Kow used: 0.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.2538e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.90E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.263E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.51  (KowWin est)
  Log Kaw used:  -3.797  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.307
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7118
   Biowin2 (Non-Linear Model)     :   0.8746
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0332  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7394  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4388
   Biowin6 (MITI Non-Linear Model):   0.5736
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5111
 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):  1.47E+004 Pa (110 mm Hg)
  Log Koa (Koawin est  ): 4.307
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05E-010 
       Octanol/air (Koa) model:  4.98E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.39E-009 
       Mackay model           :  1.64E-008 
       Octanol/air (Koa) model:  3.98E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.6838 E-12 cm3/molecule-sec
      Half-Life =     0.493 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.919 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.19E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  67.7
      Log Koc:  1.831 

 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: 0.51 (estimated)

 Volatilization from Water:
    Henry LC:  3.9E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        131  hours   (5.458 days)
    Half-Life from Model Lake :       1502  hours   (62.57 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.58            11.8         1000       
   Water     46.5            360          1000       
   Soil      51.8            720          1000       
   Sediment  0.0877          3.24e+003    0          
     Persistence Time: 340 hr

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