ChemSpider 2D Image | N-(2,4-Dimethylphenyl)-1-adamantanecarboxamide | C19H25NO

N-(2,4-Dimethylphenyl)-1-adamantanecarboxamide

  • Molecular FormulaC19H25NO
  • Average mass283.408 Da
  • Monoisotopic mass283.193604 Da
  • ChemSpider ID508332

More details:

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

N-(2,4-Dimethylphenyl)-1-adamantancarboxamid [German] [ACD/IUPAC Name]
N-(2,4-Dimethylphenyl)-1-adamantanecarboxamide [ACD/IUPAC Name]
N-(2,4-Diméthylphényl)-1-adamantanecarboxamide [French] [ACD/IUPAC Name]
N-(2,4-Dimethylphenyl)adamantane-1-carboxamide
Tricyclo[3.3.1.13,7]decane-1-carboxamide, N-(2,4-dimethylphenyl)- [ACD/Index Name]
(3r,5r,7r)-N-(2,4-dimethylphenyl)adamantane-1-carboxamide
300712-68-9 [RN]
Adamantane-1-carboxamide, N-(2,4-dimethylphenyl)-
Adamantane-1-carboxylic acid (2,4-dimethyl-phenyl)-amide
adamantanyl-N-(2,4-dimethylphenyl)carboxamide
More...

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

A1089/0051150 [DBID]
BAS 00463458 [DBID]
EU-0084483 [DBID]
ZINC04278917 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 441.1±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.8±3.0 kJ/mol
Flash Point: 269.8±5.1 °C
Index of Refraction: 1.614
Molar Refractivity: 85.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.89
ACD/LogD (pH 5.5): 4.76
ACD/BCF (pH 5.5): 2417.78
ACD/KOC (pH 5.5): 9192.33
ACD/LogD (pH 7.4): 4.76
ACD/BCF (pH 7.4): 2418.17
ACD/KOC (pH 7.4): 9193.81
Polar Surface Area: 29 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 51.1±3.0 dyne/cm
Molar Volume: 245.3±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):  431.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.48E-008  (Modified Grain method)
    Subcooled liquid VP: 1.44E-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):  1.49
       log Kow used: 4.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20701 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.25E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.710E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.70  (KowWin est)
  Log Kaw used:  -6.472  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.172
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7482
   Biowin2 (Non-Linear Model)     :   0.7515
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1568  (months      )
   Biowin4 (Primary Survey Model) :   3.3538  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3265
   Biowin6 (MITI Non-Linear Model):   0.0858
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6976
 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):  0.000192 Pa (1.44E-006 mm Hg)
  Log Koa (Koawin est  ): 11.172
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0156 
       Octanol/air (Koa) model:  0.0365 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.361 
       Mackay model           :  0.556 
       Octanol/air (Koa) model:  0.745 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.4412 E-12 cm3/molecule-sec
      Half-Life =     0.225 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.705 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.458 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.36E+004
      Log Koc:  4.373 

 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 = 2.917 (BCF = 826.6)
       log Kow used: 4.70 (estimated)

 Volatilization from Water:
    Henry LC:  8.25E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.195E+005  hours   (4978 days)
    Half-Life from Model Lake : 1.304E+006  hours   (5.431E+004 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       0.0388          5.41         1000       
   Water     8.32            1.44e+003    1000       
   Soil      78.6            2.88e+003    1000       
   Sediment  13              1.3e+004     0          
     Persistence Time: 2.66e+003 hr

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