ChemSpider 2D Image | N-[(2-Hydroxy-1-naphthyl)(phenyl)methyl]-2,2-dimethylpropanamide | C22H23NO2

N-[(2-Hydroxy-1-naphthyl)(phenyl)methyl]-2,2-dimethylpropanamide

  • Molecular FormulaC22H23NO2
  • Average mass333.423 Da
  • Monoisotopic mass333.172882 Da
  • ChemSpider ID2108344

More details:

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

N-[(2-Hydroxy-1-naphthyl)(phenyl)methyl]-2,2-dimethylpropanamid [German] [ACD/IUPAC Name]
N-[(2-Hydroxy-1-naphthyl)(phenyl)methyl]-2,2-dimethylpropanamide [ACD/IUPAC Name]
N-[(2-Hydroxy-1-naphtyl)(phényl)méthyl]-2,2-diméthylpropanamide [French] [ACD/IUPAC Name]
Propanamide, N-[(2-hydroxy-1-naphthalenyl)phenylmethyl]-2,2-dimethyl- [ACD/Index Name]
N-[(2-hydroxynaphthalen-1-yl)(phenyl)methyl]-2,2-dimethylpropanamide
N-[(2-hydroxynaphthyl)phenylmethyl]-2,2-dimethylpropanamide

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

CBDivE_004759 [DBID]
ChemDiv3_000855 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 574.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 89.2±3.0 kJ/mol
Flash Point: 301.2±28.7 °C
Index of Refraction: 1.620
Molar Refractivity: 102.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.21
ACD/LogD (pH 5.5): 4.63
ACD/BCF (pH 5.5): 1953.50
ACD/KOC (pH 5.5): 7890.52
ACD/LogD (pH 7.4): 4.62
ACD/BCF (pH 7.4): 1886.08
ACD/KOC (pH 7.4): 7618.18
Polar Surface Area: 49 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 47.5±3.0 dyne/cm
Molar Volume: 290.6±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) =  4.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.93E-012  (Modified Grain method)
    Subcooled liquid VP: 7.95E-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):  2.848
       log Kow used: 4.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.2302 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.80E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.135E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.70  (KowWin est)
  Log Kaw used:  -12.809  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.509
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8589
   Biowin2 (Non-Linear Model)     :   0.8754
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2744  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4632  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0605
   Biowin6 (MITI Non-Linear Model):   0.0245
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0225
 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):  1.06E-007 Pa (7.95E-010 mm Hg)
  Log Koa (Koawin est  ): 17.509
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  28.3 
       Octanol/air (Koa) model:  7.93E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.0052 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.885 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.006E+006
      Log Koc:  6.003 

 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 = 2.922 (BCF = 835.6)
       log Kow used: 4.70 (estimated)

 Volatilization from Water:
    Henry LC:  3.8E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.813E+011  hours   (1.172E+010 days)
    Half-Life from Model Lake : 3.069E+012  hours   (1.279E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              65.98  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    65.39  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       4.13e-005       1.77         1000       
   Water     9.4             900          1000       
   Soil      79.5            1.8e+003     1000       
   Sediment  11.1            8.1e+003     0          
     Persistence Time: 2.06e+003 hr

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