ChemSpider 2D Image | N-(2-Methoxybenzyl)abieta-8,11,13-trien-18-amine | C28H39NO

N-(2-Methoxybenzyl)abieta-8,11,13-trien-18-amine

  • Molecular FormulaC28H39NO
  • Average mass405.615 Da
  • Monoisotopic mass405.303162 Da
  • ChemSpider ID3275502

More details:

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

1-Phenanthrenemethanamine, 1,2,3,4,4a,9,10,10a-octahydro-N-[(2-methoxyphenyl)methyl]-1,4a-dimethyl-7-(1-methylethyl)- [ACD/Index Name]
N-(2-Methoxybenzyl)abieta-8,11,13-trien-18-amin [German] [ACD/IUPAC Name]
N-(2-Methoxybenzyl)abieta-8,11,13-trien-18-amine [ACD/IUPAC Name]
N-(2-Méthoxybenzyl)abiéta-8,11,13-trién-18-amine [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 501.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.0±3.0 kJ/mol
Flash Point: 228.0±16.8 °C
Index of Refraction: 1.544
Molar Refractivity: 127.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 8.50
ACD/LogD (pH 5.5): 4.76
ACD/BCF (pH 5.5): 461.70
ACD/KOC (pH 5.5): 387.30
ACD/LogD (pH 7.4): 5.87
ACD/BCF (pH 7.4): 5902.84
ACD/KOC (pH 7.4): 4951.58
Polar Surface Area: 21 Å2
Polarizability: 50.4±0.5 10-24cm3
Surface Tension: 38.8±3.0 dyne/cm
Molar Volume: 402.6±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) =  8.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-009  (Modified Grain method)
    Subcooled liquid VP: 1.27E-007 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):  0.001459
       log Kow used: 8.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00039254 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.43E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.621E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.54  (KowWin est)
  Log Kaw used:  -5.853  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.393
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5817
   Biowin2 (Non-Linear Model)     :   0.1564
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6952  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9390  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0517
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1680
 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):  1.69E-005 Pa (1.27E-007 mm Hg)
  Log Koa (Koawin est  ): 14.393
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.177 
       Octanol/air (Koa) model:  60.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.865 
       Mackay model           :  0.934 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.2086 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.942 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.899 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.361E+007
      Log Koc:  7.373 

 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 = 2.697 (BCF = 497.6)
       log Kow used: 8.54 (estimated)

 Volatilization from Water:
    Henry LC:  3.43E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.438E+004  hours   (1433 days)
    Half-Life from Model Lake : 3.752E+005  hours   (1.563E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00738         1.88         1000       
   Water     0.736           4.32e+003    1000       
   Soil      40.7            8.64e+003    1000       
   Sediment  58.6            3.89e+004    0          
     Persistence Time: 1.1e+004 hr

Click to predict properties on the Chemicalize site


Advertisement