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ChemSpider 2D Image | N-(8-Phenyloctyl)-1,2,3,4-tetrahydro-9-acridinamine | C27H34N2

N-(8-Phenyloctyl)-1,2,3,4-tetrahydro-9-acridinamine

  • Molecular FormulaC27H34N2
  • Average mass386.572 Da
  • Monoisotopic mass386.272186 Da
  • ChemSpider ID8560951

More details:






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

9-Acridinamine, 1,2,3,4-tetrahydro-N-(8-phenyloctyl)- [ACD/Index Name]
N-(8-Phenyloctyl)-1,2,3,4-tetrahydro-9-acridinamin [German] [ACD/IUPAC Name]
N-(8-Phenyloctyl)-1,2,3,4-tetrahydro-9-acridinamine [ACD/IUPAC Name]
N-(8-Phényloctyl)-1,2,3,4-tétrahydro-9-acridinamine [French] [ACD/IUPAC Name]
benzyl-THA analog 2e

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

Density: 1.1±0.1 g/cm3
Boiling Point: 583.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.2±3.0 kJ/mol
Flash Point: 306.6±30.1 °C
Index of Refraction: 1.616
Molar Refractivity: 125.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 9.24
ACD/LogD (pH 5.5): 5.84
ACD/BCF (pH 5.5): 4207.63
ACD/KOC (pH 5.5): 2801.10
ACD/LogD (pH 7.4): 6.96
ACD/BCF (pH 7.4): 55912.14
ACD/KOC (pH 7.4): 37221.80
Polar Surface Area: 25 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 47.1±3.0 dyne/cm
Molar Volume: 359.3±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) =  8.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-010  (Modified Grain method)
    Subcooled liquid VP: 1.19E-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):  9.616e-005
       log Kow used: 8.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0014285 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.97E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.290E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.88  (KowWin est)
  Log Kaw used:  -7.916  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.796
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6219
   Biowin2 (Non-Linear Model)     :   0.2979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0074  (months      )
   Biowin4 (Primary Survey Model) :   2.9809  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3034
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5059
 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):  1.59E-006 Pa (1.19E-008 mm Hg)
  Log Koa (Koawin est  ): 16.796
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89 
       Octanol/air (Koa) model:  1.53E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 230.2799 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.557 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.46E+008
      Log Koc:  8.164 

 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 = 0.731 (BCF = 5.377)
       log Kow used: 8.88 (estimated)

 Volatilization from Water:
    Henry LC:  2.97E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.876E+006  hours   (1.615E+005 days)
    Half-Life from Model Lake : 4.228E+007  hours   (1.762E+006 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       0.00923         1.11         1000       
   Water     1.35            1.44e+003    1000       
   Soil      31.9            2.88e+003    1000       
   Sediment  66.7            1.3e+004     0          
     Persistence Time: 4.9e+003 hr




                    

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