ChemSpider 2D Image | 3-[(2,5-Dimethylphenyl)carbamoyl]-1,2,2-trimethylcyclopentanecarboxylic acid | C18H25NO3

3-[(2,5-Dimethylphenyl)carbamoyl]-1,2,2-trimethylcyclopentanecarboxylic acid

  • Molecular FormulaC18H25NO3
  • Average mass303.396 Da
  • Monoisotopic mass303.183441 Da
  • ChemSpider ID2350674

More details:






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

3-[(2,5-Dimethylphenyl)carbamoyl]-1,2,2-trimethylcyclopentancarbonsäure [German] [ACD/IUPAC Name]
3-[(2,5-Dimethylphenyl)carbamoyl]-1,2,2-trimethylcyclopentanecarboxylic acid [ACD/IUPAC Name]
Acide 3-[(2,5-diméthylphényl)carbamoyl]-1,2,2-triméthylcyclopentanecarboxylique [French] [ACD/IUPAC Name]
Cyclopentanecarboxylic acid, 3-[[(2,5-dimethylphenyl)amino]carbonyl]-1,2,2-trimethyl- [ACD/Index Name]
3-((2,5-dimethylphenyl)carbamoyl)-1,2,2-trimethylcyclopentanecarboxylic acid
3-(2,5-Dimethyl-phenylcarbamoyl)-1,2,2-trimethyl-cyclopentanecarboxylic acid
3-[(2,5-dimethylanilino)carbonyl]-1,2,2-trimethylcyclopentanecarboxylic acid
3-[(2,5-dimethylphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
3-[N-(2,5-dimethylphenyl)carbamoyl]-1,2,2-trimethylcyclopentanecarboxylic acid
3-{[(2,5-dimethylphenyl)amino]carbonyl}-1,2,2-trimethylcyclopentanecarboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0169/0007614 [DBID]
AG-205/33655058 [DBID]
BAS 00219517 [DBID]
BIM-0013048.P001 [DBID]
CBMicro_012956 [DBID]
MLS000105540 [DBID]
SMR000102421 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 472.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.5±3.0 kJ/mol
Flash Point: 239.7±28.7 °C
Index of Refraction: 1.556
Molar Refractivity: 86.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.76
ACD/LogD (pH 5.5): 3.06
ACD/BCF (pH 5.5): 81.12
ACD/KOC (pH 5.5): 488.64
ACD/LogD (pH 7.4): 1.27
ACD/BCF (pH 7.4): 1.31
ACD/KOC (pH 7.4): 7.89
Polar Surface Area: 66 Å2
Polarizability: 34.3±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 268.9±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) =  3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  477.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-009  (Modified Grain method)
    Subcooled liquid VP: 9.87E-008 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):  5.321
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.205 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 :   1.79E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.903E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (KowWin est)
  Log Kaw used:  -11.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.046
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6274
   Biowin2 (Non-Linear Model)     :   0.4360
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2651  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5571  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4132
   Biowin6 (MITI Non-Linear Model):   0.1153
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6826
 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):  1.32E-005 Pa (9.87E-008 mm Hg)
  Log Koa (Koawin est  ): 15.046
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.228 
       Octanol/air (Koa) model:  273 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.892 
       Mackay model           :  0.948 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.2101 E-12 cm3/molecule-sec
      Half-Life =     0.231 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.778 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.92 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  446.8
      Log Koc:  2.650 

 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: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.697E+009  hours   (2.374E+008 days)
    Half-Life from Model Lake : 6.215E+010  hours   (2.59E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              26.13  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.84  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       1.69e-005       5.56         1000       
   Water     11.1            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  2.11            8.1e+003     0          
     Persistence Time: 1.88e+003 hr




                    

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