ChemSpider 2D Image | N-(2-Isopropyl-6-methylphenyl)-9H-xanthene-9-carboxamide | C24H23NO2

N-(2-Isopropyl-6-methylphenyl)-9H-xanthene-9-carboxamide

  • Molecular FormulaC24H23NO2
  • Average mass357.445 Da
  • Monoisotopic mass357.172882 Da
  • ChemSpider ID1099988

More details:

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

9H-Xanthene-9-carboxamide, N-[2-methyl-6-(1-methylethyl)phenyl]- [ACD/Index Name]
N-(2-Isopropyl-6-methylphenyl)-9H-xanthen-9-carboxamid [German] [ACD/IUPAC Name]
N-(2-Isopropyl-6-methylphenyl)-9H-xanthene-9-carboxamide [ACD/IUPAC Name]
N-(2-Isopropyl-6-méthylphényl)-9H-xanthène-9-carboxamide [French] [ACD/IUPAC Name]
9H-Xanthene-9-carboxylic acid (2-isopropyl-6-methyl-phenyl)-amide
MFCD03397252
N-[2-methyl-6-(propan-2-yl)phenyl]-9H-xanthene-9-carboxamide
N-[6-methyl-2-(methylethyl)phenyl]xanthen-9-ylcarboxamide

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

EU-0016752 [DBID]
ZINC01139114 [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: 515.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.7±3.0 kJ/mol
Flash Point: 265.4±30.1 °C
Index of Refraction: 1.635
Molar Refractivity: 108.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.91
ACD/LogD (pH 5.5): 5.33
ACD/BCF (pH 5.5): 6581.02
ACD/KOC (pH 5.5): 18823.76
ACD/LogD (pH 7.4): 5.33
ACD/BCF (pH 7.4): 6580.84
ACD/KOC (pH 7.4): 18823.26
Polar Surface Area: 38 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 50.4±3.0 dyne/cm
Molar Volume: 302.1±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) =  5.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  529.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.43E-011  (Modified Grain method)
    Subcooled liquid VP: 4.94E-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):  0.006966
       log Kow used: 5.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.001143 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.57E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.316E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.61  (KowWin est)
  Log Kaw used:  -9.455  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.065
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0834
   Biowin2 (Non-Linear Model)     :   0.9901
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0724  (months      )
   Biowin4 (Primary Survey Model) :   3.4090  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0837
   Biowin6 (MITI Non-Linear Model):   0.0325
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2972
 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):  6.59E-007 Pa (4.94E-009 mm Hg)
  Log Koa (Koawin est  ): 15.065
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.55 
       Octanol/air (Koa) model:  285 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.0241 E-12 cm3/molecule-sec
      Half-Life =     0.314 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.772 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.52E+005
      Log Koc:  5.979 

 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 = 3.622 (BCF = 4192)
       log Kow used: 5.61 (estimated)

 Volatilization from Water:
    Henry LC:  8.57E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.292E+008  hours   (5.382E+006 days)
    Half-Life from Model Lake : 1.409E+009  hours   (5.871E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              89.52  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.77  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       0.00638         7.55         1000       
   Water     3.68            1.44e+003    1000       
   Soil      57.6            2.88e+003    1000       
   Sediment  38.8            1.3e+004     0          
     Persistence Time: 4.39e+003 hr

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