ChemSpider 2D Image | N,N,N',N'-Tetramethyl-9-phenyl-9H-xanthene-3,6-diamine | C23H24N2O

N,N,N',N'-Tetramethyl-9-phenyl-9H-xanthene-3,6-diamine

  • Molecular FormulaC23H24N2O
  • Average mass344.449 Da
  • Monoisotopic mass344.188873 Da
  • ChemSpider ID113783

More details:

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

9H-Xanthene-3,6-diamine, N,N,N',N'-tetramethyl-9-phenyl-
9H-Xanthene-3,6-diamine, N3,N3,N6,N6-tetramethyl-9-phenyl- [ACD/Index Name]
N,N,N',N'-Tetramethyl-9-phenyl-9H-xanthen-3,6-diamin [German] [ACD/IUPAC Name]
N,N,N',N'-Tetramethyl-9-phenyl-9H-xanthene-3,6-diamine [ACD/IUPAC Name]
N,N,N',N'-Tétraméthyl-9-phényl-9H-xanthène-3,6-diamine [French] [ACD/IUPAC Name]
105284-17-1 [RN]
Dhtm ros
Dihydrotetramethylrosamine
MFCD00467675
N3,N3,N6,N6-TETRAMETHYL-9-PHENYL-9H-XANTHENE-3,6-DIAMINE

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 491.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.9±3.0 kJ/mol
    Flash Point: 140.4±25.9 °C
    Index of Refraction: 1.650
    Molar Refractivity: 108.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.54
    ACD/LogD (pH 5.5): 5.51
    ACD/BCF (pH 5.5): 8460.81
    ACD/KOC (pH 5.5): 20972.03
    ACD/LogD (pH 7.4): 5.61
    ACD/BCF (pH 7.4): 10855.13
    ACD/KOC (pH 7.4): 26906.89
    Polar Surface Area: 16 Å2
    Polarizability: 43.0±0.5 10-24cm3
    Surface Tension: 49.6±3.0 dyne/cm
    Molar Volume: 297.3±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) =  6.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-008  (Modified Grain method)
    Subcooled liquid VP: 4.64E-007 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):  0.003797
       log Kow used: 6.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0093508 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.72E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.229E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.01  (KowWin est)
  Log Kaw used:  -7.401  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.411
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4877
   Biowin2 (Non-Linear Model)     :   0.1540
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8174  (months      )
   Biowin4 (Primary Survey Model) :   2.7882  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2048
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3668
 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):  6.19E-005 Pa (4.64E-007 mm Hg)
  Log Koa (Koawin est  ): 13.411
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0485 
       Octanol/air (Koa) model:  6.32 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.637 
       Mackay model           :  0.795 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.9992 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.620 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.716 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.043E+006
      Log Koc:  6.018 

 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 = 3.931 (BCF = 8528)
       log Kow used: 6.01 (estimated)

 Volatilization from Water:
    Henry LC:  9.72E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.118E+006  hours   (4.658E+004 days)
    Half-Life from Model Lake :  1.22E+007  hours   (5.082E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.20  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.43  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       0.00541         1.24         1000       
   Water     2.59            1.44e+003    1000       
   Soil      45.5            2.88e+003    1000       
   Sediment  51.9            1.3e+004     0          
     Persistence Time: 4.61e+003 hr

    Click to predict properties on the Chemicalize site


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