ChemSpider 2D Image | [(2E,4R)-4-Amino-5-ethoxy-2-methyl-5-oxo-2-penten-1-yl]phosphonic acid | C8H16NO5P

[(2E,4R)-4-Amino-5-ethoxy-2-methyl-5-oxo-2-penten-1-yl]phosphonic acid

  • Molecular FormulaC8H16NO5P
  • Average mass237.190 Da
  • Monoisotopic mass237.076614 Da
  • ChemSpider ID4943242
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres


More details:






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

[(2E,4R)-4-Amino-5-ethoxy-2-methyl-5-oxo-2-penten-1-yl]phosphonic acid [ACD/IUPAC Name]
[(2E,4R)-4-Amino-5-ethoxy-2-methyl-5-oxo-2-penten-1-yl]phosphonsäure [German] [ACD/IUPAC Name]
3-Pentenoic acid, 2-amino-4-methyl-5-phosphono-, 1-ethyl ester, (2R,3E)- [ACD/Index Name]
Acide [(2E,4R)-4-amino-5-éthoxy-2-méthyl-5-oxo-2-pentén-1-yl]phosphonique [French] [ACD/IUPAC Name]
(2E,4R)-4-AMINO-5-ETHOXY-2-METHYL-5-OXOPENT-2-EN-1-YLPHOSPHONIC ACID
(R,E)-(4-amino-5-ethoxy-2-methyl-5-oxopent-2-en-1-yl)phosphonic acid
127910-32-1 [RN]
146388-56-9 [RN]
3-Pentenoic acid, 2-amino-4-methyl-5-phosphono-, 1-ethyl ester, (R-(E))-
3-Pentenoic acid,2-amino-4-methyl-5-phosphono-, 1-ethyl ester, (2R,3E)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CGP 39551 [DBID]
Cgp 43487 [DBID]
Cgp-43487 [DBID]
NCGC00025150-01 [DBID]
Tocris-1409 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 434.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 75.7±6.0 kJ/mol
Flash Point: 216.3±31.5 °C
Index of Refraction: 1.512
Molar Refractivity: 54.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -0.87
ACD/LogD (pH 5.5): -3.80
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.50
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 120 Å2
Polarizability: 21.5±0.5 10-24cm3
Surface Tension: 54.3±3.0 dyne/cm
Molar Volume: 180.7±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) =  -0.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.05E-008  (Modified Grain method)
    Subcooled liquid VP: 7.91E-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):  6.281e+005
       log Kow used: -0.40 (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
       Esters-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.55E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.019E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.40  (KowWin est)
  Log Kaw used:  -13.982  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.582
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9626
   Biowin2 (Non-Linear Model)     :   0.9921
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8397  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7778  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4387
   Biowin6 (MITI Non-Linear Model):   0.2086
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8387
 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):  1.05E-005 Pa (7.91E-008 mm Hg)
  Log Koa (Koawin est  ): 13.582
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.284 
       Octanol/air (Koa) model:  9.38 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.911 
       Mackay model           :  0.958 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.5047 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.102 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.935 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  330.7
      Log Koc:  2.519 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.371E-002  L/mol-sec
  Kb Half-Life at pH 8:     183.520  days   
  Kb Half-Life at pH 7:       5.024  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.55E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.536E+012  hours   (1.473E+011 days)
    Half-Life from Model Lake : 3.858E+013  hours   (1.607E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       7.13e-008       0.496        1000       
   Water     38.8            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 580 hr




                    

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