ChemSpider 2D Image | N,N'-(1R,2S)-1,2-Cyclohexanediylbis[2-(3-methylphenoxy)acetamide] | C24H30N2O4

N,N'-(1R,2S)-1,2-Cyclohexanediylbis[2-(3-methylphenoxy)acetamide]

  • Molecular FormulaC24H30N2O4
  • Average mass410.506 Da
  • Monoisotopic mass410.220551 Da
  • ChemSpider ID874647

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

Acetamide, N,N'-(1R,2S)-1,2-cyclohexanediylbis[2-(3-methylphenoxy)- [ACD/Index Name]
N,N'-(1R,2S)-1,2-Cyclohexandiylbis[2-(3-methylphenoxy)acetamid] [German] [ACD/IUPAC Name]
N,N'-(1R,2S)-1,2-Cyclohexanediylbis[2-(3-methylphenoxy)acetamide] [ACD/IUPAC Name]
N,N'-(1R,2S)-1,2-Cyclohexanediylbis[2-(3-méthylphénoxy)acétamide] [French] [ACD/IUPAC Name]

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

ZINC00673639 [DBID]
ZINC04656986 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 697.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 102.2±3.0 kJ/mol
Flash Point: 375.8±31.5 °C
Index of Refraction: 1.580
Molar Refractivity: 115.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.17
ACD/LogD (pH 5.5): 3.94
ACD/BCF (pH 5.5): 582.73
ACD/KOC (pH 5.5): 3319.91
ACD/LogD (pH 7.4): 3.94
ACD/BCF (pH 7.4): 582.73
ACD/KOC (pH 7.4): 3319.91
Polar Surface Area: 77 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 50.5±5.0 dyne/cm
Molar Volume: 348.4±5.0 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) =  4.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  628.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.53E-014  (Modified Grain method)
    Subcooled liquid VP: 1.34E-011 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):  0.3612
       log Kow used: 4.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.617 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.783E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.52  (KowWin est)
  Log Kaw used:  -11.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.477
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3456
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9176  (months      )
   Biowin4 (Primary Survey Model) :   3.6835  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4859
   Biowin6 (MITI Non-Linear Model):   0.1435
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7998
 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):  1.79E-009 Pa (1.34E-011 mm Hg)
  Log Koa (Koawin est  ): 16.477
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.68E+003 
       Octanol/air (Koa) model:  7.36E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 161.8143 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.793 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5970
      Log Koc:  3.776 

 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 = 2.783 (BCF = 606.8)
       log Kow used: 4.52 (estimated)

 Volatilization from Water:
    Henry LC:  2.7E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.394E+010  hours   (1.831E+009 days)
    Half-Life from Model Lake : 4.793E+011  hours   (1.997E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              57.08  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.55  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          1.59         1000       
   Water     8.72            1.44e+003    1000       
   Soil      82.2            2.88e+003    1000       
   Sediment  9.02            1.3e+004     0          
     Persistence Time: 2.62e+003 hr

Click to predict properties on the Chemicalize site


Advertisement