ChemSpider 2D Image | APA | C3H10N2O

APA

  • Molecular FormulaC3H10N2O
  • Average mass90.124 Da
  • Monoisotopic mass90.079315 Da
  • ChemSpider ID58535

More details:

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

1-Propanamine, 3-(aminooxy)- [ACD/Index Name]
3-(Aminooxy)-1-propanamin [German] [ACD/IUPAC Name]
3-(Aminooxy)-1-propanamine [ACD/IUPAC Name]
3-(Aminooxy)-1-propanamine [French] [ACD/IUPAC Name]
3-(Aminooxy)propan-1-amine
3-Aminooxy-1-propanamine
APA
(APA)O-(3-Amino-propyl)-hydroxylamine
1-aminooxy-3-aminopropane
3-aminooxy-1-aminopropane
More...

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

AIDS078885 [DBID]
AIDS-078885 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 209.8±23.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.6±3.0 kJ/mol
Flash Point: 101.8±16.3 °C
Index of Refraction: 1.452
Molar Refractivity: 24.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.58
ACD/LogD (pH 5.5): -3.99
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 61 Å2
Polarizability: 9.8±0.5 10-24cm3
Surface Tension: 38.9±3.0 dyne/cm
Molar Volume: 91.8±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) =  -0.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  150.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  6.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.96  (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: -0.89 (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 :   4.01E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.696E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.89  (KowWin est)
  Log Kaw used:  -7.785  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.895
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8585
   Biowin2 (Non-Linear Model)     :   0.9447
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0244  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7610  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6255
   Biowin6 (MITI Non-Linear Model):   0.7166
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0913
 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):  483 Pa (3.62 mm Hg)
  Log Koa (Koawin est  ): 6.895
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.22E-009 
       Octanol/air (Koa) model:  1.93E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.25E-007 
       Mackay model           :  4.97E-007 
       Octanol/air (Koa) model:  0.000154 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.3039 E-12 cm3/molecule-sec
      Half-Life =     0.197 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.364 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.61E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  111.9
      Log Koc:  2.049 

 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: -0.89 (estimated)

 Volatilization from Water:
    Henry LC:  4.01E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.386E+006  hours   (5.776E+004 days)
    Half-Life from Model Lake : 1.512E+007  hours   (6.301E+005 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       0.0093          4.73         1000       
   Water     39.1            360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0715          3.24e+003    0          
     Persistence Time: 574 hr

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