ChemSpider 2D Image | 3-[(Adamantan-1-ylamino)methyl]-4-biphenylol | C23H27NO

3-[(Adamantan-1-ylamino)methyl]-4-biphenylol

  • Molecular FormulaC23H27NO
  • Average mass333.467 Da
  • Monoisotopic mass333.209259 Da
  • ChemSpider ID264760

More details:

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

[1,1'-Biphenyl]-4-ol, 3-[(tricyclo[3.3.1.13,7]dec-1-ylamino)methyl]- [ACD/Index Name]
3-[(Adamantan-1-ylamino)methyl]-4-biphenylol [ACD/IUPAC Name]
3-[(Adamantan-1-ylamino)methyl]-4-biphenylol [German] [ACD/IUPAC Name]
3-[(Adamantan-1-ylamino)méthyl]-4-biphénylol [French] [ACD/IUPAC Name]
3-[(1-adamantylamino)methyl]-4-biphenylol
3-{[(Tricyclo[3.3.1.13,7]decan-1-yl)amino]methyl}[1,1'-biphenyl]-4-ol
57553-16-9 [RN]

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

NSC172960 [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: 485.0±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.9±3.0 kJ/mol
Flash Point: 109.0±15.2 °C
Index of Refraction: 1.645
Molar Refractivity: 101.4±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.38
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 4.32
ACD/KOC (pH 5.5): 13.34
ACD/LogD (pH 7.4): 2.95
ACD/BCF (pH 7.4): 29.96
ACD/KOC (pH 7.4): 92.59
Polar Surface Area: 32 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 54.9±5.0 dyne/cm
Molar Volume: 279.8±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) =  5.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.56E-010  (Modified Grain method)
    Subcooled liquid VP: 2.94E-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):  2.837
       log Kow used: 5.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0817 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.053E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.89  (KowWin est)
  Log Kaw used:  -9.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.207
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8026
   Biowin2 (Non-Linear Model)     :   0.5909
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3529  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3010  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0509
   Biowin6 (MITI Non-Linear Model):   0.0096
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3945
 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):  3.92E-006 Pa (2.94E-008 mm Hg)
  Log Koa (Koawin est  ): 15.207
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.765 
       Octanol/air (Koa) model:  395 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.965 
       Mackay model           :  0.984 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.5289 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.039 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.442E+006
      Log Koc:  6.159 

 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 = 3.832 (BCF = 6794)
       log Kow used: 5.89 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.061E+007  hours   (3.775E+006 days)
    Half-Life from Model Lake : 9.885E+008  hours   (4.119E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              91.62  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.86  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       0.0019          2.08         1000       
   Water     3.7             900          1000       
   Soil      50              1.8e+003     1000       
   Sediment  46.3            8.1e+003     0          
     Persistence Time: 3.19e+003 hr

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