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Search term: MF = 'C_{30}H_{31}NO'
ChemSpider 2D Image | N-[4-(Adamantan-1-yl)phenyl]-2,2-diphenylacetamide | C30H31NO

N-[4-(Adamantan-1-yl)phenyl]-2,2-diphenylacetamide

  • Molecular FormulaC30H31NO
  • Average mass421.573 Da
  • Monoisotopic mass421.240570 Da
  • ChemSpider ID4295464

More details:

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

Benzeneacetamide, α-phenyl-N-(4-tricyclo[3.3.1.13,7]dec-1-ylphenyl)- [ACD/Index Name]
N-[4-(Adamantan-1-yl)phenyl]-2,2-diphenylacetamid [German] [ACD/IUPAC Name]
N-[4-(Adamantan-1-yl)phenyl]-2,2-diphenylacetamide [ACD/IUPAC Name]
N-[4-(Adamantan-1-yl)phényl]-2,2-diphénylacétamide [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 617.4±54.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.6±3.0 kJ/mol
Flash Point: 374.9±16.2 °C
Index of Refraction: 1.649
Molar Refractivity: 129.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 7.44
ACD/LogD (pH 5.5): 7.06
ACD/BCF (pH 5.5): 137698.09
ACD/KOC (pH 5.5): 165966.45
ACD/LogD (pH 7.4): 7.06
ACD/BCF (pH 7.4): 137699.91
ACD/KOC (pH 7.4): 165968.63
Polar Surface Area: 29 Å2
Polarizability: 51.4±0.5 10-24cm3
Surface Tension: 53.6±3.0 dyne/cm
Molar Volume: 356.0±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) =  8.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.27E-013  (Modified Grain method)
    Subcooled liquid VP: 2.33E-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):  0.0002964
       log Kow used: 8.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3335e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.87E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.548E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.06  (KowWin est)
  Log Kaw used:  -8.701  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.761
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8839
   Biowin2 (Non-Linear Model)     :   0.8971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9704  (months      )
   Biowin4 (Primary Survey Model) :   3.2327  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0868
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6488
 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):  3.11E-008 Pa (2.33E-010 mm Hg)
  Log Koa (Koawin est  ): 16.761
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  96.6 
       Octanol/air (Koa) model:  1.42E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.9111 E-12 cm3/molecule-sec
      Half-Life =     0.238 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.858 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.367E+007
      Log Koc:  7.374 

 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 = 3.363 (BCF = 2308)
       log Kow used: 8.06 (estimated)

 Volatilization from Water:
    Henry LC:  4.87E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.468E+007  hours   (1.029E+006 days)
    Half-Life from Model Lake : 2.693E+008  hours   (1.122E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.0393          5.72         1000       
   Water     1.34            1.44e+003    1000       
   Soil      33.2            2.88e+003    1000       
   Sediment  65.5            1.3e+004     0          
     Persistence Time: 5.02e+003 hr

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