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Search term: MF = 'C_{25}H_{37}NO_{4}'

ChemSpider 2D Image | 4-{3-[(Cyclohexylcarbonyl)amino]butyl}-2-methoxyphenyl cyclohexanecarboxylate | C25H37NO4

4-{3-[(Cyclohexylcarbonyl)amino]butyl}-2-methoxyphenyl cyclohexanecarboxylate

  • Molecular FormulaC25H37NO4
  • Average mass415.566 Da
  • Monoisotopic mass415.272247 Da
  • ChemSpider ID2096321

More details:






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

4-{3-[(cyclohexylcarbonyl)amino]butyl}-2-methoxyphenyl cyclohexane-1-carboxylate
4-{3-[(Cyclohexylcarbonyl)amino]butyl}-2-methoxyphenyl cyclohexanecarboxylate [ACD/IUPAC Name]
4-{3-[(Cyclohexylcarbonyl)amino]butyl}-2-methoxyphenyl-cyclohexancarboxylat [German] [ACD/IUPAC Name]
Cyclohexanecarboxylate de 4-{3-[(cyclohexylcarbonyl)amino]butyl}-2-méthoxyphényle [French] [ACD/IUPAC Name]
Cyclohexanecarboxylic acid, 4-[3-[(cyclohexylcarbonyl)amino]butyl]-2-methoxyphenyl ester [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 578.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.6±3.0 kJ/mol
Flash Point: 303.7±28.7 °C
Index of Refraction: 1.530
Molar Refractivity: 117.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.20
ACD/LogD (pH 5.5): 5.08
ACD/BCF (pH 5.5): 4260.44
ACD/KOC (pH 5.5): 13789.77
ACD/LogD (pH 7.4): 5.08
ACD/BCF (pH 7.4): 4260.45
ACD/KOC (pH 7.4): 13789.78
Polar Surface Area: 65 Å2
Polarizability: 46.7±0.5 10-24cm3
Surface Tension: 42.9±3.0 dyne/cm
Molar Volume: 381.3±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) =  6.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  544.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-011  (Modified Grain method)
    Subcooled liquid VP: 1.99E-009 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):  0.005354
       log Kow used: 6.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.19803 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.154E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.63  (KowWin est)
  Log Kaw used:  -9.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.981
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1206
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2338  (months      )
   Biowin4 (Primary Survey Model) :   3.6911  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3321
   Biowin6 (MITI Non-Linear Model):   0.1085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2102
 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):  2.65E-007 Pa (1.99E-009 mm Hg)
  Log Koa (Koawin est  ): 15.981
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.3 
       Octanol/air (Koa) model:  2.35E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  81.4667 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.576 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.015E+005
      Log Koc:  5.479 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.032E-002  L/mol-sec
  Kb Half-Life at pH 8:      99.881  days   
  Kb Half-Life at pH 7:       2.735  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.404 (BCF = 2.534e+004)
       log Kow used: 6.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.095E+008  hours   (4.563E+006 days)
    Half-Life from Model Lake : 1.195E+009  hours   (4.977E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.59  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.81  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       0.0107          3.15         1000       
   Water     1.59            1.44e+003    1000       
   Soil      40.2            2.88e+003    1000       
   Sediment  58.2            1.3e+004     0          
     Persistence Time: 5.33e+003 hr




                    

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