ChemSpider 2D Image | N-(4-Methoxy-3-methylbenzyl)-2-adamantanamine | C19H27NO

N-(4-Methoxy-3-methylbenzyl)-2-adamantanamine

  • Molecular FormulaC19H27NO
  • Average mass285.424 Da
  • Monoisotopic mass285.209259 Da
  • ChemSpider ID650076

More details:






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

Adamantan-2-yl-(4-methoxy-3-methyl-benzyl)-amine
N-(4-Methoxy-3-methylbenzyl)-2-adamantanamin [German] [ACD/IUPAC Name]
N-(4-Methoxy-3-methylbenzyl)-2-adamantanamine [ACD/IUPAC Name]
N-(4-Méthoxy-3-méthylbenzyl)-2-adamantanamine [French] [ACD/IUPAC Name]
N-(4-Methoxy-3-methylbenzyl)adamantan-2-amine
Tricyclo[3.3.1.13,7]decan-2-amine, N-[(4-methoxy-3-methylphenyl)methyl]- [ACD/Index Name]
2-adamantyl(4-methoxy-3-methylbenzyl)amine
355382-75-1 [RN]
5553-92-4 [RN]
AC1LEXNP
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/11822763 [DBID]
BAS 01125322 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 406.8±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.9±3.0 kJ/mol
Flash Point: 174.1±14.0 °C
Index of Refraction: 1.569
Molar Refractivity: 86.1±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.79
ACD/LogD (pH 5.5): 1.54
ACD/BCF (pH 5.5): 1.60
ACD/KOC (pH 5.5): 6.45
ACD/LogD (pH 7.4): 2.03
ACD/BCF (pH 7.4): 4.91
ACD/KOC (pH 7.4): 19.81
Polar Surface Area: 21 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 42.6±5.0 dyne/cm
Molar Volume: 262.7±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) =  5.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.91E-006  (Modified Grain method)
    Subcooled liquid VP: 4.09E-005 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):  5.566
       log Kow used: 5.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.8602 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.62E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.638E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.19  (KowWin est)
  Log Kaw used:  -5.405  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.595
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9521
   Biowin2 (Non-Linear Model)     :   0.9474
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4599  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4878  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2632
   Biowin6 (MITI Non-Linear Model):   0.0272
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0436
 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):  0.00545 Pa (4.09E-005 mm Hg)
  Log Koa (Koawin est  ): 10.595
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00055 
       Octanol/air (Koa) model:  0.00966 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0195 
       Mackay model           :  0.0422 
       Octanol/air (Koa) model:  0.436 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 153.5690 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.836 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0308 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.956E+004
      Log Koc:  4.471 

 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 = 3.300 (BCF = 1994)
       log Kow used: 5.19 (estimated)

 Volatilization from Water:
    Henry LC:  9.62E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.028E+004  hours   (428.5 days)
    Half-Life from Model Lake : 1.123E+005  hours   (4680 days)

 Removal In Wastewater Treatment:
    Total removal:              82.88  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.17  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       0.0458          1.67         1000       
   Water     9.78            900          1000       
   Soil      56.6            1.8e+003     1000       
   Sediment  33.5            8.1e+003     0          
     Persistence Time: 1.61e+003 hr




                    

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