ChemSpider 2D Image | (1S,2S)-2-[(3,4-Dimethoxyphenyl)carbamoyl]cyclohexanecarboxylic acid | C16H21NO5

(1S,2S)-2-[(3,4-Dimethoxyphenyl)carbamoyl]cyclohexanecarboxylic acid

  • Molecular FormulaC16H21NO5
  • Average mass307.342 Da
  • Monoisotopic mass307.141968 Da
  • ChemSpider ID1044974

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(1S,2S)-2-[(3,4-Dimethoxyphenyl)carbamoyl]cyclohexancarbonsäure [German] [ACD/IUPAC Name]
(1S,2S)-2-[(3,4-Dimethoxyphenyl)carbamoyl]cyclohexanecarboxylic acid [ACD/IUPAC Name]
Acide (1S,2S)-2-[(3,4-diméthoxyphényl)carbamoyl]cyclohexanecarboxylique [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 2-[[(3,4-dimethoxyphenyl)amino]carbonyl]-, (1S,2S)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 542.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.3±3.0 kJ/mol
Flash Point: 281.6±30.1 °C
Index of Refraction: 1.574
Molar Refractivity: 80.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.09
ACD/LogD (pH 5.5): 1.00
ACD/BCF (pH 5.5): 1.88
ACD/KOC (pH 5.5): 27.21
ACD/LogD (pH 7.4): -0.80
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 85 Å2
Polarizability: 32.1±0.5 10-24cm3
Surface Tension: 53.5±3.0 dyne/cm
Molar Volume: 245.3±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) =  2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.82E-010  (Modified Grain method)
    Subcooled liquid VP: 3.57E-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):  148.4
       log Kow used: 2.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  495.98 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 :   2.92E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.041E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (KowWin est)
  Log Kaw used:  -13.923  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.123
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1479
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7141  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1495  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6253
   Biowin6 (MITI Non-Linear Model):   0.3555
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0356
 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):  4.76E-006 Pa (3.57E-008 mm Hg)
  Log Koa (Koawin est  ): 16.123
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.63 
       Octanol/air (Koa) model:  3.26E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.958 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.5310 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.927 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  41.1
      Log Koc:  1.614 

 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: 2.20 (estimated)

 Volatilization from Water:
    Henry LC:  2.92E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.515E+012  hours   (1.465E+011 days)
    Half-Life from Model Lake : 3.835E+013  hours   (1.598E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.48  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.38  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       9.3e-008        1.85         1000       
   Water     19.7            900          1000       
   Soil      80.2            1.8e+003     1000       
   Sediment  0.0988          8.1e+003     0          
     Persistence Time: 1.52e+003 hr

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