ChemSpider 2D Image | Rmi-11002 | C25H32N2O2

Rmi-11002

  • Molecular FormulaC25H32N2O2
  • Average mass392.534 Da
  • Monoisotopic mass392.246368 Da
  • ChemSpider ID43641

More details:

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

1,1'-(9H-Fluoren-2,7-diyl)bis[2-(diethylamino)ethanon] [German] [ACD/IUPAC Name]
1,1'-(9H-Fluorene-2,7-diyl)bis[2-(diethylamino)ethanone] [ACD/IUPAC Name]
1,1'-(9H-Fluorène-2,7-diyl)bis[2-(diéthylamino)éthanone] [French] [ACD/IUPAC Name]
Ethanone, 1,1'-(9H-fluorene-2,7-diyl)bis[2-(diethylamino)- [ACD/Index Name]
Rmi-11002
0UO8LCQ6CV
66686-30-4 [RN]

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

AIDS191730 [DBID]
AIDS-191730 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 563.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.7±3.0 kJ/mol
Flash Point: 234.1±22.5 °C
Index of Refraction: 1.575
Molar Refractivity: 118.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.93
ACD/LogD (pH 5.5): 0.64
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 3.55
ACD/BCF (pH 7.4): 166.18
ACD/KOC (pH 7.4): 696.22
Polar Surface Area: 41 Å2
Polarizability: 46.9±0.5 10-24cm3
Surface Tension: 44.9±3.0 dyne/cm
Molar Volume: 358.0±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) =  4.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.42E-010  (Modified Grain method)
    Subcooled liquid VP: 5.46E-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):  2.018
       log Kow used: 4.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.958 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.97E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.643E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.96  (KowWin est)
  Log Kaw used:  -10.916  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.876
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2185
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7023  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5924  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1042
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8884
 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):  7.28E-006 Pa (5.46E-008 mm Hg)
  Log Koa (Koawin est  ): 15.876
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.412 
       Octanol/air (Koa) model:  1.85E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.937 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 386.0994 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.946 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.460000 E-17 cm3/molecule-sec
      Half-Life =     0.079 Days (at 7E11 mol/cm3)
      Half-Life =      1.902 Hrs
   Fraction sorbed to airborne particulates (phi): 0.954 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.063E+004
      Log Koc:  4.609 

 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 = 2.279 (BCF = 189.9)
       log Kow used: 4.96 (estimated)

 Volatilization from Water:
    Henry LC:  2.97E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.906E+009  hours   (1.627E+008 days)
    Half-Life from Model Lake : 4.261E+010  hours   (1.775E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              76.39  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    75.73  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       1e-005          0.493        1000       
   Water     2.97            4.32e+003    1000       
   Soil      83.8            8.64e+003    1000       
   Sediment  13.2            3.89e+004    0          
     Persistence Time: 9.36e+003 hr

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