ChemSpider 2D Image | MFCD00136071 | C17H23NO3

MFCD00136071

  • Molecular FormulaC17H23NO3
  • Average mass289.369 Da
  • Monoisotopic mass289.167786 Da
  • ChemSpider ID215761

More details:

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

1,2,2-Trimethyl-3-[(4-methylphenyl)carbamoyl]cyclopentancarbonsäure [German] [ACD/IUPAC Name]
1,2,2-trimethyl-3-[(4-methylphenyl)carbamoyl]cyclopentane-1-carboxylic acid
1,2,2-Trimethyl-3-[(4-methylphenyl)carbamoyl]cyclopentanecarboxylic acid [ACD/IUPAC Name]
1,2,2-trimethyl-3-{[(4-methylphenyl)amino]carbonyl}cyclopentanecarboxylic acid
197236-38-7 [RN]
Acide 1,2,2-triméthyl-3-[(4-méthylphényl)carbamoyl]cyclopentanecarboxylique [French] [ACD/IUPAC Name]
Cyclopentanecarboxylic acid, 1,2,2-trimethyl-3-[[(4-methylphenyl)amino]carbonyl]- [ACD/Index Name]
DEXTRO-CAMPHORIC P-TOLUIDIDE
MFCD00136071
1,2,2-trimethyl-3-(4-toluidinocarbonyl)cyclopentanecarboxylic acid
More...

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

A0702/0032741 [DBID]
AG-690/12868736 [DBID]
BAS 00758140 [DBID]
CBDivE_000448 [DBID]
NCIOpen2_002360 [DBID]
NSC163111 [DBID]
NSC59806 [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: 482.4±38.0 °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: 245.5±26.8 °C
    Index of Refraction: 1.560
    Molar Refractivity: 81.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.30
    ACD/LogD (pH 5.5): 2.59
    ACD/BCF (pH 5.5): 35.67
    ACD/KOC (pH 5.5): 271.48
    ACD/LogD (pH 7.4): 0.80
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.39
    Polar Surface Area: 66 Å2
    Polarizability: 32.4±0.5 10-24cm3
    Surface Tension: 46.3±3.0 dyne/cm
    Molar Volume: 252.7±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.99E-009  (Modified Grain method)
    Subcooled liquid VP: 1.93E-007 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):  6.22
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  74.197 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.830E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -11.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.109
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5794
   Biowin2 (Non-Linear Model)     :   0.3463
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3710  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6458  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4217
   Biowin6 (MITI Non-Linear Model):   0.1394
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4063
 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):  2.57E-005 Pa (1.93E-007 mm Hg)
  Log Koa (Koawin est  ): 15.109
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.117 
       Octanol/air (Koa) model:  316 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.808 
       Mackay model           :  0.903 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.5593 E-12 cm3/molecule-sec
      Half-Life =     0.496 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.953 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.856 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  270.3
      Log Koc:  2.432 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.148E+009  hours   (2.562E+008 days)
    Half-Life from Model Lake : 6.707E+010  hours   (2.795E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              26.97  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.68  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       8.23e-006       11.9         1000       
   Water     11              900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  2.21            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement