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ChemSpider 2D Image | 12-(3-adamantan-1-ylureido)dodecanoic acid | C23H40N2O3

12-(3-adamantan-1-ylureido)dodecanoic acid

  • Molecular FormulaC23H40N2O3
  • Average mass392.575 Da
  • Monoisotopic mass392.303894 Da
  • ChemSpider ID8244657

More details:

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

12-(3-adamantan-1-ylureido)dodecanoic acid
12-(3-Adamantan-1-yl-ureido)dodecanoic acid
12-[(Adamantan-1-ylcarbamoyl)amino]dodecanoic acid [ACD/IUPAC Name]
12-[(Adamantan-1-ylcarbamoyl)amino]dodecansäure [German] [ACD/IUPAC Name]
12-[(tricyclo[3.3.1.13,7]dec-1-ylcarbamoyl)amino]dodecanoic acid
12-{[(ADAMANTAN-1-YL)CARBAMOYL]AMINO}DODECANOIC ACID
479413-70-2 [RN]
Acide 12-[(adamantan-1-ylcarbamoyl)amino]dodécanoïque [French] [ACD/IUPAC Name]
Dodecanoic acid, 12-[[(tricyclo[3.3.1.13,7]dec-1-ylamino)carbonyl]amino]- [ACD/Index Name]
12-(((TRICYCLO(3.3.1.13,7)DEC-1-YLAMINO)CARBONYL)AMINO)-DODECANOIC ACID
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 592.7±19.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.6 mmHg at 25°C
    Enthalpy of Vaporization: 96.5±6.0 kJ/mol
    Flash Point: 312.3±21.5 °C
    Index of Refraction: 1.534
    Molar Refractivity: 111.4±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 13
    #Rule of 5 Violations: 1
    ACD/LogP: 5.61
    ACD/LogD (pH 5.5): 4.49
    ACD/BCF (pH 5.5): 985.47
    ACD/KOC (pH 5.5): 2871.73
    ACD/LogD (pH 7.4): 2.70
    ACD/BCF (pH 7.4): 15.81
    ACD/KOC (pH 7.4): 46.07
    Polar Surface Area: 78 Å2
    Polarizability: 44.2±0.5 10-24cm3
    Surface Tension: 46.8±5.0 dyne/cm
    Molar Volume: 358.3±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) =  6.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.48E-011  (Modified Grain method)
    Subcooled liquid VP: 3.79E-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):  0.007728
       log Kow used: 6.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.043464 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid
       Ureas(substituted)-acid
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.658E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.61  (KowWin est)
  Log Kaw used:  -11.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.611
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4494
   Biowin2 (Non-Linear Model)     :   0.0254
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4841  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5135  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4922
   Biowin6 (MITI Non-Linear Model):   0.1796
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3728
 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):  5.05E-007 Pa (3.79E-009 mm Hg)
  Log Koa (Koawin est  ): 17.611
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.94 
       Octanol/air (Koa) model:  1E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.1177 E-12 cm3/molecule-sec
      Half-Life =     0.267 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.199 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.607E+004
      Log Koc:  4.206 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.61 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.754E+009  hours   (1.981E+008 days)
    Half-Life from Model Lake : 5.187E+010  hours   (2.161E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.57  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.79  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       0.000304        6.4          1000       
   Water     2.06            900          1000       
   Soil      42.5            1.8e+003     1000       
   Sediment  55.4            8.1e+003     0          
     Persistence Time: 3.86e+003 hr

    Click to predict properties on the Chemicalize site


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