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ChemSpider 2D Image | Fosfomycin | C3H7O4P

Fosfomycin

  • Molecular FormulaC3H7O4P
  • Average mass138.059 Da
  • Monoisotopic mass138.008194 Da
  • ChemSpider ID394204
  • defined stereocentres - 2 of 2 defined stereocentres


More details:



Featured data source



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

(-)-(1R,2S)-(1,2-Epoxypropyl)phosphonic acid
(-)-(cis-1,2-Epoxypropyl)phosphonic Acid
(1R,2S)-(-)-(1,2-Epoxypropyl)phosphonic Acid
(2R-cis)-(3-Methyloxiranyl)phosphonic acid
[(2R,3S)-3-Methyl-2-oxiranyl]phosphonic acid [ACD/IUPAC Name]
[(2R,3S)-3-Methyl-2-oxiranyl]phosphonsäure [German] [ACD/IUPAC Name]
[(2R,3S)-3-Methyloxiran-2-yl]phosphonic acid
23155-02-4 [RN]
245-463-1 [EINECS]
3014
More...

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

2N81MY12TE [DBID]
MK 955 [DBID]
AIDS014848 [DBID]
AIDS-014848 [DBID]
BRN 1680831 [DBID]
C06454 [DBID]
NSC136017 (DISODIUM SALT) [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 342.7±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 64.4±6.0 kJ/mol
Flash Point: 161.0±30.7 °C
Index of Refraction: 1.486
Molar Refractivity: 25.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -2.98
ACD/LogD (pH 5.5): -4.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.99
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 80 Å2
Polarizability: 10.1±0.5 10-24cm3
Surface Tension: 56.2±5.0 dyne/cm
Molar Volume: 88.4±5.0 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) =  -1.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  299.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  53.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.66E-005  (Modified Grain method)
    MP  (exp database):  94 deg C
    Subcooled liquid VP: 7.7E-005 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):  9.607e+005
       log Kow used: -1.23 (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:
       Epoxides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.64E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.139E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.23  (KowWin est)
  Log Kaw used:  -11.967  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.737
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3345
   Biowin2 (Non-Linear Model)     :   0.0846
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8854  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6388  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3282
   Biowin6 (MITI Non-Linear Model):   0.1410
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5782
 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):  0.0103 Pa (7.7E-005 mm Hg)
  Log Koa (Koawin est  ): 10.737
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000292 
       Octanol/air (Koa) model:  0.0134 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0104 
       Mackay model           :  0.0228 
       Octanol/air (Koa) model:  0.517 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0295 E-12 cm3/molecule-sec
      Half-Life =    10.389 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0166 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.237
      Log Koc:  0.795 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  3.247E-007  L/mol-sec
  Ka Half-Life at pH 7: 6.765E+005  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.23 (estimated)

 Volatilization from Water:
    Henry LC:  2.64E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.606E+010  hours   (1.086E+009 days)
    Half-Life from Model Lake : 2.843E+011  hours   (1.184E+010 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       6.4e-007        249          1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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