ChemSpider 2D Image | MFCD00008314 | C25H31N3

MFCD00008314

  • Molecular FormulaC25H31N3
  • Average mass373.534 Da
  • Monoisotopic mass373.251801 Da
  • ChemSpider ID62270

More details:

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

210-043-9 [EINECS]
4,4',4''-Methanetriyltris(N,N-dimethylaniline) [ACD/IUPAC Name]
4,4',4''-Méthanetriyltris(N,N-diméthylaniline) [French] [ACD/IUPAC Name]
4,4',4''-Methantriyltris(N,N-dimethylanilin) [German] [ACD/IUPAC Name]
4,4',4''-Methylidynetris(N,N-dimethylaniline)
4,4',4''-Tris(dimethylamino)triphenylmethane
603-48-5 [RN]
Aniline, 4,4',4''-methylidynetris[N,N-dimethyl-
Benzenamine, 4,4',4''-methylidynetris[N,N-dimethyl- [ACD/Index Name]
Crystal Violet leucobase
More...

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

219215_ALDRICH [DBID]
AI3-19978 [DBID]
NSC 7338 [DBID]
NSC7338 [DBID]
ZINC03861553 [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: 529.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.5±3.0 kJ/mol
Flash Point: 281.8±20.7 °C
Index of Refraction: 1.627
Molar Refractivity: 122.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.02
ACD/LogD (pH 5.5): 4.84
ACD/BCF (pH 5.5): 1902.96
ACD/KOC (pH 5.5): 4864.25
ACD/LogD (pH 7.4): 5.54
ACD/BCF (pH 7.4): 9453.02
ACD/KOC (pH 7.4): 24163.30
Polar Surface Area: 10 Å2
Polarizability: 48.7±0.5 10-24cm3
Surface Tension: 44.9±3.0 dyne/cm
Molar Volume: 346.6±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) =  5.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.05E-009  (Modified Grain method)
    Subcooled liquid VP: 2.35E-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):  0.04082
       log Kow used: 5.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.007067 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.56E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.081E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.90  (KowWin est)
  Log Kaw used:  -8.195  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.095
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0086
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5344  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3763  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5623
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -4.0924
 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):  3.13E-005 Pa (2.35E-007 mm Hg)
  Log Koa (Koawin est  ): 14.095
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0957 
       Octanol/air (Koa) model:  30.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.776 
       Mackay model           :  0.885 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.5288 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.613 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.83 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.609E+006
      Log Koc:  6.207 

 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 = 3.843 (BCF = 6959)
       log Kow used: 5.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.56E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.254E+006  hours   (3.022E+005 days)
    Half-Life from Model Lake : 7.913E+007  hours   (3.297E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              91.68  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.91  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       0.000832        1.23         1000       
   Water     1.38            4.32e+003    1000       
   Soil      60.7            8.64e+003    1000       
   Sediment  37.9            3.89e+004    0          
     Persistence Time: 1.19e+004 hr

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