ChemSpider 2D Image | Ohira-Bestmann reagent | C5H9N2O4P

Ohira-Bestmann reagent

  • Molecular FormulaC5H9N2O4P
  • Average mass192.110 Da
  • Monoisotopic mass192.029999 Da
  • ChemSpider ID9281325

More details:



Featured data source



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

(1-Diazo-2-oxopropyl)phosphonate de diméthyle [French] [ACD/IUPAC Name]
(1-Diazo-2-oxopropyl)phosphonic acid dimethyl ester
90965-06-3 [RN]
Dimethyl (1-diazo-2-oxopropyl)phosphonate [ACD/IUPAC Name]
Dimethyl-(1-diazo-2-oxopropyl)phosphonat [German] [ACD/IUPAC Name]
NNYV1&PO&O1&O1 [WLN]
Ohira-Bestmann reagent
Phosphonic acid, P-(1-diazo-2-oxopropyl)-, dimethyl ester [ACD/Index Name]
(1-Diazo-2-oxo-propyl)-phosphonicaciddimethylester
(1-Diazo-2-Oxopropyl)PhosphonicAcidDimethylEster
More...

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -2.37
ACD/LogD (pH 5.5): -1.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.06
ACD/LogD (pH 7.4): -1.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.06
Polar Surface Area: 62 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11E-010  (Modified Grain method)
    Subcooled liquid VP: 8.93E-010 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):  2.466e+005
       log Kow used: -0.84 (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:
       Diazoniums
       Esters
       Esters (phosphate)
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.50E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.174E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.84  (KowWin est)
  Log Kaw used:  -8.513  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.673
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9682
   Biowin2 (Non-Linear Model)     :   0.9237
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9568  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7418  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3240
   Biowin6 (MITI Non-Linear Model):   0.1175
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4697
 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):  1.19E-007 Pa (8.93E-010 mm Hg)
  Log Koa (Koawin est  ): 7.673
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  25.2 
       Octanol/air (Koa) model:  1.16E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.000924 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.8520 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.786 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  37.24
      Log Koc:  1.571 

 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: -0.84 (estimated)

 Volatilization from Water:
    Henry LC:  7.5E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.085E+007  hours   (4.52E+005 days)
    Half-Life from Model Lake : 1.183E+008  hours   (4.931E+006 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       0.28            3.11         1000       
   Water     44.5            360          1000       
   Soil      55.1            720          1000       
   Sediment  0.0816          3.24e+003    0          
     Persistence Time: 403 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form