ChemSpider 2D Image | MFCD00588515 | C16H21NO3

MFCD00588515

  • Molecular FormulaC16H21NO3
  • Average mass275.343 Da
  • Monoisotopic mass275.152130 Da
  • ChemSpider ID2115750

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

2-[(2-Ethylphenyl)carbamoyl]cyclohexancarbonsäure [German] [ACD/IUPAC Name]
2-[(2-Ethylphenyl)carbamoyl]cyclohexanecarboxylic acid [ACD/IUPAC Name]
Acide 2-[(2-éthylphényl)carbamoyl]cyclohexanecarboxylique [French] [ACD/IUPAC Name]
CIS-2'-ETHYLHEXAHYDROPHTHALANILIC ACID
Cyclohexanecarboxylic acid, 2-[[(2-ethylphenyl)amino]carbonyl]- [ACD/Index Name]
MFCD00588515
(1R,2S)-2-[(2-ethylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
(1S,2R)-2-[(2-ethylanilino)carbonyl]cyclohexanecarboxylic acid
(1S,2R)-2-[N-(2-ethylphenyl)carbamoyl]cyclohexanecarboxylic acid
2-((2-ethylphenyl)carbamoyl)cyclohexanecarboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/40989704 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 511.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.3±3.0 kJ/mol
    Flash Point: 262.8±30.1 °C
    Index of Refraction: 1.585
    Molar Refractivity: 77.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.00
    ACD/LogD (pH 5.5): 2.00
    ACD/BCF (pH 5.5): 10.90
    ACD/KOC (pH 5.5): 96.53
    ACD/LogD (pH 7.4): 0.20
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.52
    Polar Surface Area: 66 Å2
    Polarizability: 30.6±0.5 10-24cm3
    Surface Tension: 54.3±3.0 dyne/cm
    Molar Volume: 230.1±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) =  3.03
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  471.40  (Adapted Stein & Brown method)
        Melting Pt (deg C):  199.24  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.09E-009  (Modified Grain method)
        Subcooled liquid VP: 1.44E-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):  44.45
           log Kow used: 3.03 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  173.83 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 :   1.22E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.704E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.03  (KowWin est)
      Log Kaw used:  -11.302  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.332
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9540
       Biowin2 (Non-Linear Model)     :   0.9530
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8262  (weeks       )
       Biowin4 (Primary Survey Model) :   3.9729  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2821
       Biowin6 (MITI Non-Linear Model):   0.0878
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.5293
     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):  1.92E-005 Pa (1.44E-007 mm Hg)
      Log Koa (Koawin est  ): 14.332
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.156 
           Octanol/air (Koa) model:  52.7 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.849 
           Mackay model           :  0.926 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  34.6490 E-12 cm3/molecule-sec
          Half-Life =     0.309 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.704 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.888 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  253.9
          Log Koc:  2.405 
    
     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: 3.03 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.22E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 7.963E+009  hours   (3.318E+008 days)
        Half-Life from Model Lake : 8.687E+010  hours   (3.62E+009 days)
    
     Removal In Wastewater Treatment:
        Total removal:               5.95  percent
        Total biodegradation:        0.13  percent
        Total sludge adsorption:     5.83  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       1.96e-005       7.41         1000       
       Water     16.8            360          1000       
       Soil      82.9            720          1000       
       Sediment  0.297           3.24e+003    0          
         Persistence Time: 775 hr
    
    
    
    
                        

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