InChI=1/C30H26N2/c1-32(2)25-19-17-24(18-20-25)30(27-21-31-28-16-10-9-15-26(27)28)29(22-11-5-3-6-12-22)23-13-7-4-8-14-23/h3-21,31H,1-2H3

Inherent Properties, Identifiers and References

ChemSpider ID:	3715369
Empirical Formula:	C₃₀H₂₆N₂
Molecular Weight:	414.5408
Nominal Mass:	414 Da
Average Mass:	414.5408 Da
Monoisotopic Mass:	414.209599 Da

Systematic Name:

4-[1-(1H-indol-3-yl)-2,2-diphenylethenyl]-N,N-dimethylaniline

SMILES:

c1cccc2c1c(cn2)\C(c3ccc(N(C)C)cc3)=C(/c4ccccc4)c5ccccc5 Copy

InChI:

InChI=1/C30H26N2/c1-32(2)25-19-17-24(18-20-25)30(27-21-31-28-16-10-9-15-26(27)28)29(22-11-5-3-6-12-22)23-13-7-4-8-14-23/h3-21,31H,1-2H3 Copy

InChIKey:

GEIWIXSCCQJDIP-UHFFFAOYAF

Std. InChI:

InChI=1S/C30H26N2/c1-32(2)25-19-17-24(18-20-25)30(27-21-31-28-16-10-9-15-26(27)28)29(22-11-5-3-6-12-22)23-13-7-4-8-14-23/h3-21,31H,1-2H3 Copy

Std. InChIKey:

GEIWIXSCCQJDIP-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:	8.84	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	8.39	ACD/LogD (pH 7.4):	8.83
ACD/BCF (pH 5.5):	1000000	ACD/BCF (pH 7.4):	1000000
ACD/KOC (pH 5.5):	547156.44	ACD/KOC (pH 7.4):	1496977.38
#H bond acceptors:	2	#H bond donors:	1
#Freely Rotating Bonds:	5	Polar Surface Area:	8.17 Å²
Index of Refraction:	1.691	Molar Refractivity:	136.31 cm³
Molar Volume:	355.9 cm³	Polarizability:	54.03 10^-24cm³
Surface Tension:	52.1 dyne/cm	Density:	1.164 g/cm³
Flash Point:	293.8 °C	Enthalpy of Vaporization:	84.53 kJ/mol
Boiling Point:	562.2 °C at 760 mmHg	Vapour Pressure:	1.14E-12 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  576.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-012  (Modified Grain method)
    Subcooled liquid VP: 2.98E-010 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):  0.004839
       log Kow used: 6.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0019318 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.48E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.262E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.69  (KowWin est)
  Log Kaw used:  -10.577  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.267
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6011
   Biowin2 (Non-Linear Model)     :   0.1820
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0723  (months      )
   Biowin4 (Primary Survey Model) :   2.9714  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4490
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7747
 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):  3.97E-008 Pa (2.98E-010 mm Hg)
  Log Koa (Koawin est  ): 17.267
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  75.5 
       Octanol/air (Koa) model:  4.54E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 457.3137 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.840 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  3628.799805 E-17 cm3/molecule-sec
      Half-Life =     0.000 Days (at 7E11 mol/cm3)
      Half-Life =      0.455 Min
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.051E+007
      Log Koc:  7.957 

 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 = 4.449 (BCF = 2.813e+004)
       log Kow used: 6.69 (estimated)

 Volatilization from Water:
    Henry LC:  6.48E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.84E+009  hours   (7.665E+007 days)
    Half-Life from Model Lake : 2.007E+010  hours   (8.362E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.65  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.87  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       8.04e-005       0.00748      1000       
   Water     1.77            1.44e+003    1000       
   Soil      31.4            2.88e+003    1000       
   Sediment  66.8            1.3e+004     0          
     Persistence Time: 4.44e+003 hr

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