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ChemSpider 2D Image | Isopropyl 12-[(adamantan-1-ylcarbamoyl)amino]dodecanoate | C26H46N2O3

Isopropyl 12-[(adamantan-1-ylcarbamoyl)amino]dodecanoate

  • Molecular FormulaC26H46N2O3
  • Average mass434.655 Da
  • Monoisotopic mass434.350830 Da
  • ChemSpider ID9537475

More details:

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

12-[(Adamantan-1-ylcarbamoyl)amino]dodécanoate d'isopropyle [French] [ACD/IUPAC Name]
Dodecanoic acid, 12-[[(tricyclo[3.3.1.13,7]dec-1-ylamino)carbonyl]amino]-, 1-methylethyl ester [ACD/Index Name]
Isopropyl 12-[(adamantan-1-ylcarbamoyl)amino]dodecanoate [ACD/IUPAC Name]
Isopropyl-12-[(adamantan-1-ylcarbamoyl)amino]dodecanoat [German] [ACD/IUPAC Name]
propan-2-yl 12-[(tricyclo[3.3.1.13,7]dec-1-ylcarbamoyl)amino]dodecanoate
12-(3-adamantan-1-yl-ureido)-dodecanoic acid isopropyl ester
CHEMBL427070
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL427070/

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

Density: 1.0±0.1 g/cm3
Boiling Point: 566.9±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.1±3.0 kJ/mol
Flash Point: 296.7±21.5 °C
Index of Refraction: 1.515
Molar Refractivity: 125.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 6.95
ACD/LogD (pH 5.5): 6.28
ACD/BCF (pH 5.5): 34707.96
ACD/KOC (pH 5.5): 61890.31
ACD/LogD (pH 7.4): 6.28
ACD/BCF (pH 7.4): 34707.89
ACD/KOC (pH 7.4): 61890.17
Polar Surface Area: 67 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 41.9±5.0 dyne/cm
Molar Volume: 416.0±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) =  7.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.3E-011  (Modified Grain method)
    Subcooled liquid VP: 1.02E-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):  0.0004031
       log Kow used: 7.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00080586 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.178E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.80  (KowWin est)
  Log Kaw used:  -8.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.049
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5309
   Biowin2 (Non-Linear Model)     :   0.3085
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1667  (months      )
   Biowin4 (Primary Survey Model) :   3.2961  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4798
   Biowin6 (MITI Non-Linear Model):   0.1849
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0329
 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):  1.36E-006 Pa (1.02E-008 mm Hg)
  Log Koa (Koawin est  ): 16.049
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21 
       Octanol/air (Koa) model:  2.75E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.5308 E-12 cm3/molecule-sec
      Half-Life =     0.251 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.018 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.451E+005
      Log Koc:  5.389 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.141E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.026  years  
  Kb Half-Life at pH 7:      10.259  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.209 (BCF = 161.8)
       log Kow used: 7.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.845E+006  hours   (3.686E+005 days)
    Half-Life from Model Lake : 9.649E+007  hours   (4.021E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.0204          6.04         1000       
   Water     1.26            1.44e+003    1000       
   Soil      37.8            2.88e+003    1000       
   Sediment  60.9            1.3e+004     0          
     Persistence Time: 5.56e+003 hr

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