ChemSpider 2D Image | 2-[(Cyclohexylcarbonyl)amino]-4,5-dimethoxybenzoic acid | C16H21NO5

2-[(Cyclohexylcarbonyl)amino]-4,5-dimethoxybenzoic acid

  • Molecular FormulaC16H21NO5
  • Average mass307.342 Da
  • Monoisotopic mass307.141968 Da
  • ChemSpider ID528087

More details:






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

2-[(Cyclohexylcarbonyl)amino]-4,5-dimethoxybenzoesäure [German] [ACD/IUPAC Name]
2-[(Cyclohexylcarbonyl)amino]-4,5-dimethoxybenzoic acid [ACD/IUPAC Name]
Acide 2-[(cyclohexylcarbonyl)amino]-4,5-diméthoxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[(cyclohexylcarbonyl)amino]-4,5-dimethoxy- [ACD/Index Name]
2-(cyclohexanecarbonylamino)-4,5-dimethoxybenzoic acid
2-(Cyclohexanecarbonyl-amino)-4,5-dimethoxy-benzoic acid
2-(cyclohexanecarboxamido)-4,5-dimethoxybenzoic acid
294892-11-8 [RN]
2-cyclohexaneamido-4,5-dimethoxybenzoic acid
MFCD01930126 [MDL number]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 511.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.4±3.0 kJ/mol
Flash Point: 263.1±30.1 °C
Index of Refraction: 1.580
Molar Refractivity: 81.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.39
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 8.43
ACD/KOC (pH 5.5): 54.54
ACD/LogD (pH 7.4): 0.68
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.38
Polar Surface Area: 85 Å2
Polarizability: 32.4±0.5 10-24cm3
Surface Tension: 53.3±3.0 dyne/cm
Molar Volume: 245.6±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) =  3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.01E-010  (Modified Grain method)
    Subcooled liquid VP: 2.93E-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):  5.125
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  166.47 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 :   7.90E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.375E-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:  -13.491  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.401
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2521
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4374  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7717  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8202
   Biowin6 (MITI Non-Linear Model):   0.7234
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0208
 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):  3.91E-006 Pa (2.93E-008 mm Hg)
  Log Koa (Koawin est  ): 17.401
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.768 
       Octanol/air (Koa) model:  6.18E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.965 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.4396 E-12 cm3/molecule-sec
      Half-Life =     0.174 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.089 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.975 (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: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  7.9E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.299E+012  hours   (5.414E+010 days)
    Half-Life from Model Lake : 1.417E+013  hours   (5.906E+011 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       2.48e-007       4.18         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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