ChemSpider 2D Image | N-(2,3-Dimethoxybenzyl)-1-adamantanamine | C19H27NO2

N-(2,3-Dimethoxybenzyl)-1-adamantanamine

  • Molecular FormulaC19H27NO2
  • Average mass301.423 Da
  • Monoisotopic mass301.204193 Da
  • ChemSpider ID2127978

More details:

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

Adamantan-1-yl-(2,3-dimethoxy-benzyl)-amine
N-(2,3-Dimethoxybenzyl)-1-adamantanamin [German] [ACD/IUPAC Name]
N-(2,3-Dimethoxybenzyl)-1-adamantanamine [ACD/IUPAC Name]
N-(2,3-Diméthoxybenzyl)-1-adamantanamine [French] [ACD/IUPAC Name]
N-(2,3-Dimethoxybenzyl)adamantan-1-amine
Tricyclo[3.3.1.13,7]decan-1-amine, N-[(2,3-dimethoxyphenyl)methyl]- [ACD/Index Name]
1-adamantyl(2,3-dimethoxybenzyl)amine
355816-54-5 [RN]
AC1MEAC1
AC1Q46G4
More...

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

AG-690/11822086 [DBID]
BAS 01124713 [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: 405.8±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.7±3.0 kJ/mol
    Flash Point: 175.0±14.0 °C
    Index of Refraction: 1.570
    Molar Refractivity: 87.9±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.14
    ACD/LogD (pH 5.5): 0.94
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.06
    ACD/LogD (pH 7.4): 1.65
    ACD/BCF (pH 7.4): 2.89
    ACD/KOC (pH 7.4): 15.85
    Polar Surface Area: 30 Å2
    Polarizability: 34.8±0.5 10-24cm3
    Surface Tension: 44.4±5.0 dyne/cm
    Molar Volume: 267.9±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-006  (Modified Grain method)
    Subcooled liquid VP: 2.44E-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):  28.96
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0189 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.16E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.095E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -6.676  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.926
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8378
   Biowin2 (Non-Linear Model)     :   0.9316
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2291  (months      )
   Biowin4 (Primary Survey Model) :   3.4569  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4322
   Biowin6 (MITI Non-Linear Model):   0.1080
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0193
 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):  0.00325 Pa (2.44E-005 mm Hg)
  Log Koa (Koawin est  ): 10.926
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000922 
       Octanol/air (Koa) model:  0.0207 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0322 
       Mackay model           :  0.0687 
       Octanol/air (Koa) model:  0.624 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.8750 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.924 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0505 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.219E+004
      Log Koc:  4.086 

 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 = 2.570 (BCF = 371.8)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  5.16E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.97E+005  hours   (8208 days)
    Half-Life from Model Lake : 2.149E+006  hours   (8.955E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       0.0163          1.85         1000       
   Water     9.66            1.44e+003    1000       
   Soil      85              2.88e+003    1000       
   Sediment  5.3             1.3e+004     0          
     Persistence Time: 2.41e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement