ChemSpider 2D Image | {(1E)-3-[Formyl(hydroxy)amino]-1-propen-1-yl}phosphonic acid | C4H8NO5P

{(1E)-3-[Formyl(hydroxy)amino]-1-propen-1-yl}phosphonic acid

  • Molecular FormulaC4H8NO5P
  • Average mass181.084 Da
  • Monoisotopic mass181.014008 Da
  • ChemSpider ID150180

  • Double-bond stereo - Double-bond stereo

More details:

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

{(1E)-3-[Formyl(hydroxy)amino]-1-propen-1-yl}phosphonic acid [ACD/IUPAC Name]
{(1E)-3-[Formyl(hydroxy)amino]-1-propen-1-yl}phosphonsäure [German] [ACD/IUPAC Name]
Acide {(1E)-3-[formyl(hydroxy)amino]-1-propén-1-yl}phosphonique [French] [ACD/IUPAC Name]
Phosphonic acid, [(1E)-3-(formylhydroxyamino)-1-propen-1-yl]- [ACD/Index Name]
(E)-(3-(Formylhydroxyamino)-1-propenyl)phosphonic acid
[(1E)-3-(N-hydroxyformamido)prop-1-en-1-yl]phosphonic acid
[(E)-3-(Formylhydroxyamino)-1-propenyl]phosphonic acid
66508-88-1 [RN]
Antibiotic FR 32863
Antibiotic FR 900136
More...

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

BRN 2092108 [DBID]
FR 32863 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 484.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 82.1±6.0 kJ/mol
Flash Point: 246.8±31.5 °C
Index of Refraction: 1.572
Molar Refractivity: 36.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -2.14
ACD/LogD (pH 5.5): -5.72
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -6.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 108 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 88.3±3.0 dyne/cm
Molar Volume: 109.4±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) =  -2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  83.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.91E-009  (Modified Grain method)
    Subcooled liquid VP: 1.07E-008 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: -2.29 (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:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.66E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.934E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.29  (KowWin est)
  Log Kaw used:  -17.825  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.535
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6613
   Biowin2 (Non-Linear Model)     :   0.6076
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7990  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5865  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2352
   Biowin6 (MITI Non-Linear Model):   0.0984
 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):  1.43E-006 Pa (1.07E-008 mm Hg)
  Log Koa (Koawin est  ): 15.535
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1 
       Octanol/air (Koa) model:  841 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.3662 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  87.9662 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.597 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.459 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): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  36.3
      Log Koc:  1.560 

 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: -2.29 (estimated)

 Volatilization from Water:
    Henry LC:  3.66E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.153E+016  hours   (8.97E+014 days)
    Half-Life from Model Lake : 2.348E+017  hours   (9.785E+015 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       7.05e-011       3            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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