ChemSpider 2D Image | N-(Diphenylmethyl)-2-(5,6,7,8-tetrahydro-2-naphthalenyl)acetamide | C25H25NO

N-(Diphenylmethyl)-2-(5,6,7,8-tetrahydro-2-naphthalenyl)acetamide

  • Molecular FormulaC25H25NO
  • Average mass355.472 Da
  • Monoisotopic mass355.193604 Da
  • ChemSpider ID2245183

More details:

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

2-Naphthaleneacetamide, N-(diphenylmethyl)-5,6,7,8-tetrahydro- [ACD/Index Name]
N-(Diphénylméthyl)-2-(5,6,7,8-tétrahydro-2-naphtalényl)acétamide [French] [ACD/IUPAC Name]
N-(Diphenylmethyl)-2-(5,6,7,8-tetrahydro-2-naphthalenyl)acetamide [ACD/IUPAC Name]
N-(Diphenylmethyl)-2-(5,6,7,8-tetrahydro-2-naphthalinyl)acetamid [German] [ACD/IUPAC Name]
N-(diphenylmethyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetamide

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

ZINC04808504 [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: 591.5±49.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.2±3.0 kJ/mol
Flash Point: 357.7±14.8 °C
Index of Refraction: 1.611
Molar Refractivity: 109.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.82
ACD/LogD (pH 5.5): 5.15
ACD/BCF (pH 5.5): 4839.38
ACD/KOC (pH 5.5): 15106.55
ACD/LogD (pH 7.4): 5.15
ACD/BCF (pH 7.4): 4839.38
ACD/KOC (pH 7.4): 15106.55
Polar Surface Area: 29 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 47.1±3.0 dyne/cm
Molar Volume: 316.1±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) =  6.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.97E-011  (Modified Grain method)
    Subcooled liquid VP: 5.57E-009 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):  0.03079
       log Kow used: 6.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.047652 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.20E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.031E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.17  (KowWin est)
  Log Kaw used:  -7.883  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.053
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0446
   Biowin2 (Non-Linear Model)     :   0.9859
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4034  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5501  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0005
   Biowin6 (MITI Non-Linear Model):   0.0193
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8913
 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):  7.43E-007 Pa (5.57E-009 mm Hg)
  Log Koa (Koawin est  ): 14.053
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.04 
       Octanol/air (Koa) model:  27.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 245.2801 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.523 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.658750 E-17 cm3/molecule-sec
      Half-Life =     0.091 Days (at 7E11 mol/cm3)
      Half-Life =      2.173 Hrs
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.459E+006
      Log Koc:  6.539 

 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 = 4.052 (BCF = 1.127e+004)
       log Kow used: 6.17 (estimated)

 Volatilization from Water:
    Henry LC:  3.2E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.45E+006  hours   (1.437E+005 days)
    Half-Life from Model Lake : 3.763E+007  hours   (1.568E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              92.76  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.99  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       0.0119          0.706        1000       
   Water     3.41            900          1000       
   Soil      34.3            1.8e+003     1000       
   Sediment  62.3            8.1e+003     0          
     Persistence Time: 2.66e+003 hr

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