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ChemSpider 2D Image | 2-Butoxy-2-oxoethyl 2-(benzoylamino)benzoate | C20H21NO5

2-Butoxy-2-oxoethyl 2-(benzoylamino)benzoate

  • Molecular FormulaC20H21NO5
  • Average mass355.384 Da
  • Monoisotopic mass355.141968 Da
  • ChemSpider ID1277137

More details:






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

2-(Benzoylamino)benzoate de 2-butoxy-2-oxoéthyle [French] [ACD/IUPAC Name]
2-Butoxy-2-oxoethyl 2-(benzoylamino)benzoate [ACD/IUPAC Name]
2-Butoxy-2-oxoethyl-2-(benzoylamino)benzoat [German] [ACD/IUPAC Name]
Benzoic acid, 2-(benzoylamino)-, 2-butoxy-2-oxoethyl ester [ACD/Index Name]
2-butoxy-2-oxoethyl 2-[(phenylcarbonyl)amino]benzoate
2-butoxy-2-oxoethyl 2-benzamidobenzoate
459418-15-6 [RN]
butyl 2-[2-(phenylcarbonylamino)phenylcarbonyloxy]acetate
C20H21NO5

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

ZINC01777860 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 453.0±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.2±3.0 kJ/mol
Flash Point: 227.8±24.6 °C
Index of Refraction: 1.582
Molar Refractivity: 97.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.95
ACD/LogD (pH 5.5): 4.10
ACD/BCF (pH 5.5): 774.18
ACD/KOC (pH 5.5): 4068.50
ACD/LogD (pH 7.4): 4.10
ACD/BCF (pH 7.4): 774.18
ACD/KOC (pH 7.4): 4068.49
Polar Surface Area: 82 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 49.6±3.0 dyne/cm
Molar Volume: 292.2±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) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.8E-010  (Modified Grain method)
    Subcooled liquid VP: 3.61E-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):  1.132
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7831 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.10E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.396E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -10.897  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.237
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3734
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9604  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2723  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7410
   Biowin6 (MITI Non-Linear Model):   0.7032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3221
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.81E-006 Pa (3.61E-008 mm Hg)
  Log Koa (Koawin est  ): 15.237
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.623 
       Octanol/air (Koa) model:  424 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.957 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.8218 E-12 cm3/molecule-sec
      Half-Life =     0.988 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.860 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  543.7
      Log Koc:  2.735 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.990E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.148  days   
  Kb Half-Life at pH 7:      11.477  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.641 (BCF = 437.7)
       log Kow used: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  3.1E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.56E+009  hours   (1.484E+008 days)
    Half-Life from Model Lake : 3.884E+010  hours   (1.618E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              47.43  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    46.97  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       0.000171        23.7         1000       
   Water     15.1            360          1000       
   Soil      80.8            720          1000       
   Sediment  4.06            3.24e+003    0          
     Persistence Time: 813 hr




                    

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