ChemSpider 2D Image | Dimethyl {5-[(3-methoxybenzyl)amino]-2-(4-nitrobenzyl)-1,3-oxazol-4-yl}phosphonate | C20H22N3O7P

Dimethyl {5-[(3-methoxybenzyl)amino]-2-(4-nitrobenzyl)-1,3-oxazol-4-yl}phosphonate

  • Molecular FormulaC20H22N3O7P
  • Average mass447.378 Da
  • Monoisotopic mass447.119537 Da
  • ChemSpider ID11987216

More details:

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

{5-[(3-Méthoxybenzyl)amino]-2-(4-nitrobenzyl)-1,3-oxazol-4-yl}phosphonate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl {5-[(3-methoxybenzyl)amino]-2-(4-nitrobenzyl)-1,3-oxazol-4-yl}phosphonate [ACD/IUPAC Name]
Dimethyl-{5-[(3-methoxybenzyl)amino]-2-(4-nitrobenzyl)-1,3-oxazol-4-yl}phosphonat [German] [ACD/IUPAC Name]
Phosphonic acid, P-[5-[[(3-methoxyphenyl)methyl]amino]-2-[(4-nitrophenyl)methyl]-4-oxazolyl]-, dimethyl ester [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 624.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.5±3.0 kJ/mol
Flash Point: 331.7±31.5 °C
Index of Refraction: 1.594
Molar Refractivity: 111.2±0.4 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 1.90
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 45.03
ACD/KOC (pH 5.5): 531.09
ACD/LogD (pH 7.4): 2.48
ACD/BCF (pH 7.4): 45.03
ACD/KOC (pH 7.4): 531.09
Polar Surface Area: 138 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 60.6±5.0 dyne/cm
Molar Volume: 327.9±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) =  2.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-008  (Modified Grain method)
    Subcooled liquid VP: 8.76E-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):  11.31
       log Kow used: 2.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  120.11 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Esters (phosphate)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.44E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.072E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.04  (KowWin est)
  Log Kaw used:  -17.653  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.693
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1823
   Biowin2 (Non-Linear Model)     :   0.0071
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7730  (months      )
   Biowin4 (Primary Survey Model) :   2.9941  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8133
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6091
 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):  1.17E-005 Pa (8.76E-008 mm Hg)
  Log Koa (Koawin est  ): 19.693
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.257 
       Octanol/air (Koa) model:  1.21E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.903 
       Mackay model           :  0.954 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.1656 E-12 cm3/molecule-sec
      Half-Life =     0.135 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.621 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.928 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3023
      Log Koc:  3.480 

 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 = 0.874 (BCF = 7.489)
       log Kow used: 2.04 (estimated)

 Volatilization from Water:
    Henry LC:  5.44E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.276E+016  hours   (9.485E+014 days)
    Half-Life from Model Lake : 2.483E+017  hours   (1.035E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.19  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       4.18e-012       3.24         1000       
   Water     22.3            1.44e+003    1000       
   Soil      77.6            2.88e+003    1000       
   Sediment  0.0925          1.3e+004     0          
     Persistence Time: 1.93e+003 hr

Click to predict properties on the Chemicalize site


Advertisement