ChemSpider 2D Image | 9-AMINOMETHYL-9,10-DIHYDROANTHRACENE | C15H15N

9-AMINOMETHYL-9,10-DIHYDROANTHRACENE

  • Molecular FormulaC15H15N
  • Average mass209.286 Da
  • Monoisotopic mass209.120453 Da
  • ChemSpider ID8573613

More details:






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

1-(9,10-Dihydro-9-anthracenyl)methanamin [German] [ACD/IUPAC Name]
1-(9,10-Dihydro-9-anthracenyl)methanamine [ACD/IUPAC Name]
1-(9,10-Dihydro-9-anthracényl)méthanamine [French] [ACD/IUPAC Name]
9-(aminomethyl)-9,10-dihydroanthracene
9-AMINOMETHYL-9,10-DIHYDROANTHRACENE
9-Anthracenemethanamine, 9,10-dihydro- [ACD/Index Name]
(9,10-DIHYDROANTHRACEN-9-YL)METHANAMINE
(9,10-dihydroanthracen-9-ylmethyl)amine
22136-76-1 [RN]
9,10-DIHYDROANTHRACEN-9-YLMETHANAMINE
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 346.2±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.0±3.0 kJ/mol
Flash Point: 167.5±11.5 °C
Index of Refraction: 1.616
Molar Refractivity: 66.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.00
ACD/LogD (pH 5.5): 0.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.06
ACD/LogD (pH 7.4): 2.24
ACD/BCF (pH 7.4): 17.47
ACD/KOC (pH 7.4): 143.07
Polar Surface Area: 26 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 47.2±3.0 dyne/cm
Molar Volume: 190.8±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) =  2.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.52E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00027 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):  96.06
       log Kow used: 2.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.61 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.65E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.296E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.94  (KowWin est)
  Log Kaw used:  -5.965  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.905
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9111
   Biowin2 (Non-Linear Model)     :   0.9089
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6114  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4520  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1725
   Biowin6 (MITI Non-Linear Model):   0.0934
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0728
 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):  0.036 Pa (0.00027 mm Hg)
  Log Koa (Koawin est  ): 8.905
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.33E-005 
       Octanol/air (Koa) model:  0.000197 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.003 
       Mackay model           :  0.00662 
       Octanol/air (Koa) model:  0.0155 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.6651 E-12 cm3/molecule-sec
      Half-Life =     0.229 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.750 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00481 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.999E+004
      Log Koc:  4.699 

 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 = 1.562 (BCF = 36.46)
       log Kow used: 2.94 (estimated)

 Volatilization from Water:
    Henry LC:  2.65E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.196E+004  hours   (1332 days)
    Half-Life from Model Lake : 3.488E+005  hours   (1.453E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               5.21  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.09  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       0.11            5.5          1000       
   Water     16.2            900          1000       
   Soil      83.4            1.8e+003     1000       
   Sediment  0.322           8.1e+003     0          
     Persistence Time: 1.32e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form