ChemSpider 2D Image | [(1E)-3-(Hydroxyamino)-1-propen-1-yl]phosphonic acid | C3H8NO4P

[(1E)-3-(Hydroxyamino)-1-propen-1-yl]phosphonic acid

  • Molecular FormulaC3H8NO4P
  • Average mass153.074 Da
  • Monoisotopic mass153.019089 Da
  • ChemSpider ID9964076

  • Double-bond stereo - Double-bond stereo

More details:

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

[(1E)-3-(Hydroxyamino)-1-propen-1-yl]phosphonic acid [ACD/IUPAC Name]
[(1E)-3-(Hydroxyamino)-1-propen-1-yl]phosphonsäure [German] [ACD/IUPAC Name]
Acide [(1E)-3-(hydroxyamino)-1-propén-1-yl]phosphonique [French] [ACD/IUPAC Name]
Phosphonic acid, [(1E)-3-(hydroxyamino)-1-propen-1-yl]- [ACD/Index Name]
(E)-(3-(hydroxyamino)prop-1-en-1-yl)phosphonic acid
[(1E)-3-(hydroxyamino)prop-1-en-1-yl]phosphonic acid
66508-29-0 [RN]
MFCD31559509

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

Density: 1.6±0.1 g/cm3
Boiling Point: 454.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 78.3±6.0 kJ/mol
Flash Point: 228.8±31.5 °C
Index of Refraction: 1.553
Molar Refractivity: 31.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -1.85
ACD/LogD (pH 5.5): -5.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.92
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 100 Å2
Polarizability: 12.3±0.5 10-24cm3
Surface Tension: 78.3±3.0 dyne/cm
Molar Volume: 97.2±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) =  -1.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  368.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.79E-008  (Modified Grain method)
    Subcooled liquid VP: 3.16E-007 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.53 (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-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.24E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.569E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.53  (KowWin est)
  Log Kaw used:  -15.473  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.943
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6747
   Biowin2 (Non-Linear Model)     :   0.6974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8609  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6269  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3185
   Biowin6 (MITI Non-Linear Model):   0.1967
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7150
 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):  4.21E-005 Pa (3.16E-007 mm Hg)
  Log Koa (Koawin est  ): 13.943
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0712 
       Octanol/air (Koa) model:  21.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.72 
       Mackay model           :  0.851 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.3662 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 135.9662 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.000 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.944 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.785 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.15
      Log Koc:  1.085 

 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: -1.53 (estimated)

 Volatilization from Water:
    Henry LC:  8.24E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.791E+013  hours   (3.663E+012 days)
    Half-Life from Model Lake :  9.59E+014  hours   (3.996E+013 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       7.25e-010       1.92         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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