ChemSpider 2D Image | N-[4-(Benzyloxy)phenyl]acetamide | C15H15NO2

N-[4-(Benzyloxy)phenyl]acetamide

  • Molecular FormulaC15H15NO2
  • Average mass241.285 Da
  • Monoisotopic mass241.110275 Da
  • ChemSpider ID125763

More details:






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

Acetamide, N-[4-(phenylmethoxy)phenyl]- [ACD/Index Name]
N-[4-(Benzyloxy)phenyl]acetamid [German] [ACD/IUPAC Name]
N-[4-(Benzyloxy)phenyl]acetamide [ACD/IUPAC Name]
N-[4-(Benzyloxy)phényl]acétamide [French] [ACD/IUPAC Name]
[41927-14-4]
41927-14-4 [RN]
Acetamide, N-(4-(phenylmethoxy)phenyl)-
Acetamide,N-[4-(phenylmethoxy)phenyl]-
Benzoic acid, 4-(aminomethyl)- (9CI)
MFCD00026144 [MDL number]
More...

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

CBDivE_002462 [DBID]
NCIOpen2_004305 [DBID]
NSC81651 [DBID]
TimTec1_000339 [DBID]
ZERO/001820 [DBID]
ZINC00054899 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 450.9±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.0±3.0 kJ/mol
Flash Point: 226.5±24.0 °C
Index of Refraction: 1.608
Molar Refractivity: 71.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.75
ACD/LogD (pH 5.5): 2.82
ACD/BCF (pH 5.5): 81.79
ACD/KOC (pH 5.5): 814.21
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 81.80
ACD/KOC (pH 7.4): 814.25
Polar Surface Area: 38 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 46.1±3.0 dyne/cm
Molar Volume: 207.2±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-007  (Modified Grain method)
    Subcooled liquid VP: 3.84E-006 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):  90.21
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.965 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.95E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.631E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -8.919  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.809
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1028
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5756  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7871  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3348
   Biowin6 (MITI Non-Linear Model):   0.2218
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2814
 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):  0.000512 Pa (3.84E-006 mm Hg)
  Log Koa (Koawin est  ): 11.809
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00586 
       Octanol/air (Koa) model:  0.158 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.175 
       Mackay model           :  0.319 
       Octanol/air (Koa) model:  0.927 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.8936 E-12 cm3/molecule-sec
      Half-Life =     0.489 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.863 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.247 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1091
      Log Koc:  3.038 

 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 = 1.524 (BCF = 33.42)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  2.95E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.083E+007  hours   (1.285E+006 days)
    Half-Life from Model Lake : 3.363E+008  hours   (1.401E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               4.86  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  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       0.000289        11.7         1000       
   Water     13.3            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  0.238           8.1e+003     0          
     Persistence Time: 1.76e+003 hr




                    

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