ChemSpider 2D Image | 3-(Aminooxy)-1-propyne | C3H5NO

3-(Aminooxy)-1-propyne

  • Molecular FormulaC3H5NO
  • Average mass71.078 Da
  • Monoisotopic mass71.037117 Da
  • ChemSpider ID8924459

More details:






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

3-(Aminooxy)-1-propin [German] [ACD/IUPAC Name]
3-(Aminooxy)-1-propyne [ACD/IUPAC Name]
3-(Aminooxy)-1-propyne [French] [ACD/IUPAC Name]
Hydroxylamine, O-2-propyn-1-yl- [ACD/Index Name]
[4616-54-0]
21663-79-6 [RN]
4616-54-0 [RN]
HYDROXYLAMINE, O-2-PROPYNYL-
MFCD20486944
O-(prop-2-yn-1-yl)hydroxylamine
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 140.6±23.0 °C at 760 mmHg
Vapour Pressure: 6.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.8±3.0 kJ/mol
Flash Point: 55.7±16.3 °C
Index of Refraction: 1.443
Molar Refractivity: 19.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.15
ACD/LogD (pH 5.5): -0.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 23.34
ACD/LogD (pH 7.4): -0.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 23.37
Polar Surface Area: 35 Å2
Polarizability: 7.6±0.5 10-24cm3
Surface Tension: 38.7±3.0 dyne/cm
Molar Volume: 71.9±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) =  -0.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  97.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -27.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  42.3  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.972e+005
       log Kow used: -0.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.9242e+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 :   4.83E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.006E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.19  (KowWin est)
  Log Kaw used:  -4.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.515
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7137
   Biowin2 (Non-Linear Model)     :   0.8807
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0421  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7452  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5501
   Biowin6 (MITI Non-Linear Model):   0.7116
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8621
 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):  5.37E+003 Pa (40.3 mm Hg)
  Log Koa (Koawin est  ): 4.515
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.58E-010 
       Octanol/air (Koa) model:  8.04E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.02E-008 
       Mackay model           :  4.47E-008 
       Octanol/air (Koa) model:  6.43E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.1681 E-12 cm3/molecule-sec
      Half-Life =     0.380 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.557 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 3.24E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  80.77
      Log Koc:  1.907 

 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: -0.19 (estimated)

 Volatilization from Water:
    Henry LC:  4.83E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1023  hours   (42.62 days)
    Half-Life from Model Lake : 1.123E+004  hours   (467.9 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.11            9.1          1000       
   Water     47              360          1000       
   Soil      51.8            720          1000       
   Sediment  0.0865          3.24e+003    0          
     Persistence Time: 353 hr




                    

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