ChemSpider 2D Image | 3,3'-(9H-Fluorene-9,9-diyl)di(1-propanamine) | C19H24N2

3,3'-(9H-Fluorene-9,9-diyl)di(1-propanamine)

  • Molecular FormulaC19H24N2
  • Average mass280.407 Da
  • Monoisotopic mass280.193939 Da
  • ChemSpider ID16106

More details:






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

3,3'-(9H-Fluoren-9,9-diyl)di(1-propanamin) [German] [ACD/IUPAC Name]
3,3'-(9H-Fluorene-9,9-diyl)di(1-propanamine) [ACD/IUPAC Name]
3,3'-(9H-Fluorène-9,9-diyl)di(1-propanamine) [French] [ACD/IUPAC Name]
9H-Fluorene-9,9-dipropanamine [ACD/Index Name]
2409-19-0 [RN]
3-[9-(3-AMINOPROPYL)-9H-FLUOREN-9-YL]PROPAN-1-AMINE
3-[9-(3-AMINO-PROPYL)-9H-FLUOREN-9-YL]-PROPYLAMINE
3-13-00-00521 [Beilstein]
9,9-BIS(3-AMINOPROPYL)FLUORENE
9,9'-Fluorenedipropylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS018837 [DBID]
AIDS-018837 [DBID]
BRN 3365360 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 442.7±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.0±3.0 kJ/mol
Flash Point: 265.6±20.7 °C
Index of Refraction: 1.591
Molar Refractivity: 88.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.63
ACD/LogD (pH 5.5): -0.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.75
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 52 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 49.9±3.0 dyne/cm
Molar Volume: 262.3±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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.88E-008  (Modified Grain method)
    Subcooled liquid VP: 2.52E-006 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):  10.09
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.5949 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.69E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.882E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -9.402  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.032
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7378
   Biowin2 (Non-Linear Model)     :   0.3831
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4162  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3763  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3743
   Biowin6 (MITI Non-Linear Model):   0.0996
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2489
 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):  0.000336 Pa (2.52E-006 mm Hg)
  Log Koa (Koawin est  ): 13.032
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00893 
       Octanol/air (Koa) model:  2.64 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.244 
       Mackay model           :  0.417 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.1476 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.664 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.33 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.388E+005
      Log Koc:  5.869 

 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 = 2.092 (BCF = 123.6)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  9.69E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.012E+008  hours   (4.216E+006 days)
    Half-Life from Model Lake : 1.104E+009  hours   (4.599E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              16.34  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.13  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       0.000101        3.33         1000       
   Water     11.4            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  1.13            8.1e+003     0          
     Persistence Time: 1.85e+003 hr




                    

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