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

ChemSpider 2D Image | 3-[(Cyclohexylcarbonyl)amino]-3-phenylpropanoic acid | C16H21NO3

3-[(Cyclohexylcarbonyl)amino]-3-phenylpropanoic acid

  • Molecular FormulaC16H21NO3
  • Average mass275.343 Da
  • Monoisotopic mass275.152130 Da
  • ChemSpider ID2374595

More details:






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

3-[(Cyclohexylcarbonyl)amino]-3-phenylpropanoic acid [ACD/IUPAC Name]
3-[(Cyclohexylcarbonyl)amino]-3-phenylpropansäure [German] [ACD/IUPAC Name]
Acide 3-[(cyclohexylcarbonyl)amino]-3-phénylpropanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, β-[(cyclohexylcarbonyl)amino]- [ACD/Index Name]
[436088-46-9]
3-(cyclohexanecarbonylamino)-3-phenylpropanoic acid
3-(Cyclohexanecarbonyl-amino)-3-phenyl-propionic acid
3-(Cyclohexanecarbonyl-amino)-3-phenyl-propionicacid
3-(cyclohexanecarboxamido)-3-phenylpropanoic acid
436088-46-9 [RN]
More...

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

BAS 00866815 [DBID]
MFCD01366693 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 513.3±39.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.6±3.0 kJ/mol
Flash Point: 264.2±27.1 °C
Index of Refraction: 1.557
Molar Refractivity: 75.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.63
ACD/LogD (pH 5.5): 1.02
ACD/BCF (pH 5.5): 1.59
ACD/KOC (pH 5.5): 18.81
ACD/LogD (pH 7.4): -0.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 66 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 50.0±3.0 dyne/cm
Molar Volume: 235.6±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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.7E-009  (Modified Grain method)
    Subcooled liquid VP: 1.77E-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):  51.21
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1974.5 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 :   3.56E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.910E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -11.837  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.787
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0274
   Biowin2 (Non-Linear Model)     :   0.9857
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9231  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0464  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3926
   Biowin6 (MITI Non-Linear Model):   0.2579
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3055
 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):  2.36E-005 Pa (1.77E-007 mm Hg)
  Log Koa (Koawin est  ): 14.787
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.127 
       Octanol/air (Koa) model:  150 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.821 
       Mackay model           :  0.91 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.6922 E-12 cm3/molecule-sec
      Half-Life =     0.292 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.498 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.866 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1190
      Log Koc:  3.076 

 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: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  3.56E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.729E+010  hours   (1.137E+009 days)
    Half-Life from Model Lake : 2.977E+011  hours   (1.24E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               5.29  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.17  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       4.75e-006       7            1000       
   Water     17              360          1000       
   Soil      82.8            720          1000       
   Sediment  0.259           3.24e+003    0          
     Persistence Time: 773 hr




                    

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