ChemSpider 2D Image | 9-(3-IODOBENZYLAMINO)-1,2,3,4-TETRAHYDROACRIDINE | C20H19IN2

9-(3-IODOBENZYLAMINO)-1,2,3,4-TETRAHYDROACRIDINE

  • Molecular FormulaC20H19IN2
  • Average mass414.283 Da
  • Monoisotopic mass414.059296 Da
  • ChemSpider ID395055

More details:






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

1,2,3,4-tetrahydro-N-(3-iodophenyl-methyl)-9-acridinamine
9-(3-IODOBENZYLAMINO)-1,2,3,4-TETRAHYDROACRIDINE
9-Acridinamine, 1,2,3,4-tetrahydro-N-[(3-iodophenyl)methyl]- [ACD/Index Name]
N-(3-Iodbenzyl)-1,2,3,4-tetrahydro-9-acridinamin [German] [ACD/IUPAC Name]
N-(3-Iodobenzyl)-1,2,3,4-tetrahydro-9-acridinamine [ACD/IUPAC Name]
N-(3-Iodobenzyl)-1,2,3,4-tétrahydro-9-acridinamine [French] [ACD/IUPAC Name]
I40
N-[(3-iodophenyl)methyl]-1,2,3,4-tetrahydroacridin-9-amine

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

Density: 1.6±0.1 g/cm3
Boiling Point: 543.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.2±3.0 kJ/mol
Flash Point: 282.6±30.1 °C
Index of Refraction: 1.729
Molar Refractivity: 106.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.69
ACD/LogD (pH 5.5): 3.66
ACD/BCF (pH 5.5): 92.39
ACD/KOC (pH 5.5): 180.72
ACD/LogD (pH 7.4): 4.73
ACD/BCF (pH 7.4): 1081.18
ACD/KOC (pH 7.4): 2114.84
Polar Surface Area: 25 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 59.5±3.0 dyne/cm
Molar Volume: 265.8±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) =  6.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.91E-010  (Modified Grain method)
    Subcooled liquid VP: 7.79E-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):  0.01015
       log Kow used: 6.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21534 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.46E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.322E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.31  (KowWin est)
  Log Kaw used:  -9.413  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.723
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3327
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9540  (months      )
   Biowin4 (Primary Survey Model) :   2.8775  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -1.1240
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6961
 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):  1.04E-005 Pa (7.79E-008 mm Hg)
  Log Koa (Koawin est  ): 15.723
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.289 
       Octanol/air (Koa) model:  1.3E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.913 
       Mackay model           :  0.959 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 217.0044 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.591 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.936 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.256E+006
      Log Koc:  6.513 

 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 = 4.160 (BCF = 1.447e+004)
       log Kow used: 6.31 (estimated)

 Volatilization from Water:
    Henry LC:  9.46E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.26E+008  hours   (5.249E+006 days)
    Half-Life from Model Lake : 1.374E+009  hours   (5.726E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              93.11  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.33  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       0.000362        1.18         1000       
   Water     1.83            1.44e+003    1000       
   Soil      46.2            2.88e+003    1000       
   Sediment  52              1.3e+004     0          
     Persistence Time: 5.6e+003 hr




                    

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