ChemSpider 2D Image | 4-Methylcyclohexyl 4-[(adamantan-1-ylmethyl)amino]-4-oxobutanoate | C22H35NO3

4-Methylcyclohexyl 4-[(adamantan-1-ylmethyl)amino]-4-oxobutanoate

  • Molecular FormulaC22H35NO3
  • Average mass361.518 Da
  • Monoisotopic mass361.261688 Da
  • ChemSpider ID4455900

More details:

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

4-[(Adamantan-1-ylméthyl)amino]-4-oxobutanoate de 4-méthylcyclohexyle [French] [ACD/IUPAC Name]
4-Methylcyclohexyl 4-[(adamantan-1-ylmethyl)amino]-4-oxobutanoate [ACD/IUPAC Name]
4-Methylcyclohexyl-4-[(adamantan-1-ylmethyl)amino]-4-oxobutanoat [German] [ACD/IUPAC Name]
Butanoic acid, 4-oxo-4-[(tricyclo[3.3.1.13,7]dec-1-ylmethyl)amino]-, 4-methylcyclohexyl ester [ACD/Index Name]
4-methylcyclohexyl 3-[N-(adamantanylmethyl)carbamoyl]propanoate
4-methylcyclohexyl 4-[(1-adamantylmethyl)amino]-4-oxobutanoate
4-methylcyclohexyl 4-oxo-4-[(tricyclo[3.3.1.13,7]dec-1-ylmethyl)amino]butanoate
Butanoic acid, 4-oxo-4-[(tricyclo[3.3.1.1(3,7)]dec-1-ylmethyl)amino]-, 4-methylcyclohexyl ester
N-Adamantan-1-ylmethyl-succinamic acid 4-methyl-cyclohexyl ester

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

A3731/0158138 [DBID]
ZINC04593538 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 527.1±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.2±3.0 kJ/mol
Flash Point: 272.6±25.4 °C
Index of Refraction: 1.534
Molar Refractivity: 101.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.18
ACD/LogD (pH 5.5): 5.06
ACD/BCF (pH 5.5): 4146.12
ACD/KOC (pH 5.5): 13523.87
ACD/LogD (pH 7.4): 5.06
ACD/BCF (pH 7.4): 4146.12
ACD/KOC (pH 7.4): 13523.89
Polar Surface Area: 55 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 43.9±5.0 dyne/cm
Molar Volume: 325.8±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) =  5.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-009  (Modified Grain method)
    Subcooled liquid VP: 9.1E-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):  0.09043
       log Kow used: 5.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.65396 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.73E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.312E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.58  (KowWin est)
  Log Kaw used:  -7.952  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.532
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7758
   Biowin2 (Non-Linear Model)     :   0.9490
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2741  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6071  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5827
   Biowin6 (MITI Non-Linear Model):   0.2397
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8987
 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):  1.21E-005 Pa (9.1E-008 mm Hg)
  Log Koa (Koawin est  ): 13.532
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.247 
       Octanol/air (Koa) model:  8.36 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.899 
       Mackay model           :  0.952 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.9601 E-12 cm3/molecule-sec
      Half-Life =     0.238 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.855 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.926 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.054E+005
      Log Koc:  5.023 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.114E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.972  years  
  Kb Half-Life at pH 7:      19.724  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.597 (BCF = 3955)
       log Kow used: 5.58 (estimated)

 Volatilization from Water:
    Henry LC:  2.73E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.078E+006  hours   (1.699E+005 days)
    Half-Life from Model Lake : 4.449E+007  hours   (1.854E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              89.21  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.46  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       0.0154          5.71         1000       
   Water     5.22            900          1000       
   Soil      56              1.8e+003     1000       
   Sediment  38.8            8.1e+003     0          
     Persistence Time: 2.71e+003 hr

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