ChemSpider 2D Image | 5-(Adamantan-1-yl)-3-[(dimethylamino)methyl]-2-biphenylol | C25H31NO

5-(Adamantan-1-yl)-3-[(dimethylamino)methyl]-2-biphenylol

  • Molecular FormulaC25H31NO
  • Average mass361.520 Da
  • Monoisotopic mass361.240570 Da
  • ChemSpider ID251728

More details:

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

[1,1'-Biphenyl]-2-ol, 3-[(dimethylamino)methyl]-5-tricyclo[3.3.1.13,7]dec-1-yl- [ACD/Index Name]
5-(1-Adamantyl)-3-((dimethylamino)methyl)(1,1'-biphenyl)-2-ol
5-(1-Adamantyl)-3-((dimethylamino)methyl)[1,1'-biphenyl]-2-ol
5-(Adamantan-1-yl)-3-[(dimethylamino)methyl]-2-biphenylol [ACD/IUPAC Name]
5-(Adamantan-1-yl)-3-[(dimethylamino)methyl]-2-biphenylol [German] [ACD/IUPAC Name]
5-(Adamantan-1-yl)-3-[(diméthylamino)méthyl]-2-biphénylol [French] [ACD/IUPAC Name]
358-39-4 [RN]
35839-44-2 [RN]
3601-66-9 [RN]
5-(Adamantan-1-yl)-3-((dimethylamino)methyl)-[1,1'-biphenyl]-2-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS127092 [DBID]
AIDS-127092 [DBID]
NSC 142598 [DBID]
NSC142598 [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: 475.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.7±3.0 kJ/mol
Flash Point: 217.5±27.4 °C
Index of Refraction: 1.613
Molar Refractivity: 110.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.04
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 50.81
ACD/KOC (pH 5.5): 108.13
ACD/LogD (pH 7.4): 5.04
ACD/BCF (pH 7.4): 2436.80
ACD/KOC (pH 7.4): 5186.13
Polar Surface Area: 23 Å2
Polarizability: 44.0±0.5 10-24cm3
Surface Tension: 49.4±3.0 dyne/cm
Molar Volume: 318.7±3.0 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) =  6.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  479.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-010  (Modified Grain method)
    Subcooled liquid VP: 1.32E-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):  0.4324
       log Kow used: 6.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11251 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 :   2.85E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.914E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.64  (KowWin est)
  Log Kaw used:  -8.934  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.574
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4301
   Biowin2 (Non-Linear Model)     :   0.0335
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0117  (months      )
   Biowin4 (Primary Survey Model) :   2.9293  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1581
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7103
 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):  1.76E-006 Pa (1.32E-008 mm Hg)
  Log Koa (Koawin est  ): 15.574
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7 
       Octanol/air (Koa) model:  920 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.984 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.8178 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.138 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.495E+007
      Log Koc:  7.175 

 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 = 4.416 (BCF = 2.607e+004)
       log Kow used: 6.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.85E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.906E+007  hours   (1.628E+006 days)
    Half-Life from Model Lake : 4.261E+008  hours   (1.775E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.60  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.82  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       0.00466         2.28         1000       
   Water     1.54            1.44e+003    1000       
   Soil      41.8            2.88e+003    1000       
   Sediment  56.7            1.3e+004     0          
     Persistence Time: 5.57e+003 hr

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