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Search term: MF = 'C_{16}H_{21}NO_{3}'

ChemSpider 2D Image | MFCD00421932 | C16H21NO3

MFCD00421932

  • Molecular FormulaC16H21NO3
  • Average mass275.343 Da
  • Monoisotopic mass275.152130 Da
  • ChemSpider ID88782

More details:






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

1,2,2-Trimethyl-3-(phenylcarbamoyl)cyclopentancarbonsäure [German] [ACD/IUPAC Name]
1,2,2-Trimethyl-3-(phenylcarbamoyl)cyclopentanecarboxylic acid [ACD/IUPAC Name]
3-(anilinocarbonyl)-1,2,2-trimethylcyclopentanecarboxylic acid
Acide 1,2,2-triméthyl-3-(phénylcarbamoyl)cyclopentanecarboxylique [French] [ACD/IUPAC Name]
Cyclopentanecarboxylic acid, 1,2,2-trimethyl-3-[(phenylamino)carbonyl]- [ACD/Index Name]
MFCD00421932
1,2, 2-Trimethyl-3-(anilinocarbonyl)cyclopentanecarboxylic acid
1,2,2-Trimethyl-3-(anilinocarbonyl)cyclopentanecarboxylic acid
1,2,2-trimethyl-3-(N-phenylcarbamoyl)cyclopentanecarboxylic acid
1,2,2-trimethyl-3-(phenylcarbamoyl)cyclopentane-1-carboxylic acid
More...

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

A1142/0053392 [DBID]
MLS000058809 [DBID]
NCIOpen2_007289 [DBID]
NSC 102701 [DBID]
NSC102701 [DBID]
NSC59796 [DBID]
SMR000069075 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 477.5±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.1±3.0 kJ/mol
Flash Point: 242.6±26.8 °C
Index of Refraction: 1.564
Molar Refractivity: 76.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.84
ACD/LogD (pH 5.5): 2.08
ACD/BCF (pH 5.5): 14.84
ACD/KOC (pH 5.5): 145.93
ACD/LogD (pH 7.4): 0.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.37
Polar Surface Area: 66 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 47.6±3.0 dyne/cm
Molar Volume: 236.4±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.73E-009  (Modified Grain method)
    Subcooled liquid VP: 3.75E-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):  21.97
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  236.68 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 :   1.47E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.110E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -11.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.601
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6595
   Biowin2 (Non-Linear Model)     :   0.6869
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4988  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7395  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4302
   Biowin6 (MITI Non-Linear Model):   0.1677
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9117
 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):  5E-005 Pa (3.75E-007 mm Hg)
  Log Koa (Koawin est  ): 14.601
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.06 
       Octanol/air (Koa) model:  97.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.684 
       Mackay model           :  0.828 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.6190 E-12 cm3/molecule-sec
      Half-Life =     0.574 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.894 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.756 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  166.9
      Log Koc:  2.222 

 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: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.609E+009  hours   (2.754E+008 days)
    Half-Life from Model Lake :  7.21E+010  hours   (3.004E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  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       4.41e-006       13.8         1000       
   Water     11.8            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.645           8.1e+003     0          
     Persistence Time: 1.83e+003 hr




                    

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