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Inherent Properties, Identifiers and References
ChemSpider ID: 8943051
Empirical Formula: C31H32N2O2
Molecular Weight: 464.598
Nominal Mass: 464 Da
Average Mass: 464.598 Da
Monoisotopic Mass: 464.246378 Da
Quick Links: Permalink Similar Isomers
Systematic Name: 2-(3,4-dimethoxyphenyl)-6-(9H-fluoren-9-yl-methyl-amino)-2-isopro​pyl-hex-4-ynenitrile
SMILES: N#CC(c1ccc(OC)c(OC)c1)(C(C)C)CC#CCN(C)C4c2ccccc2c3c4cccc3
InChI: InChI=1/C31H32N2O2/c1-22(2)31(21-32,23-16-17-28(34-4)29(20-23)35-​5)18-10-11-19-33(3)30-26-14-8-6-12-24(26)25-13-7-9-15-27(25)30/h6​-9,12-17,20,22,30H,18-19H2,1-5H3
InChIKey: GYLVSVBZHCMQES-UHFFFAOYAJ
Associated Data Sources and Commercial Suppliers
(Details...) Predicted Properties
LogP: ACD/LogP: 6.38
XLogP: 6.20
# of Rule of 5 Violations: 1
ACD/LogD (pH 5.5): 6.26 ACD/LogD (pH 7.4): 6.37
ACD/BCF (pH 5.5): 31550.43 ACD/BCF (pH 7.4): 41041.71
ACD/KOC (pH 5.5): 53584.03 ACD/KOC (pH 7.4): 69703.65
#H bond acceptors: 4 #H bond donors: 0
#Freely Rotating Bonds: 8 Polar Surface Area: 45.49 Å2
Index of Refraction: 1.62 Molar Refractivity: 139.58 cm3
Molar Volume: 397.1 cm3 Polarizability: 55.33 10-24cm3
Surface Tension: 55 dyne/cm Density: 1.16 g/cm3
Flash Point: 335.9 °C Enthalpy of Vaporization: 93.43 kJ/mol
Boiling Point: 631.8 °C at 760 mmHg Vapour Pressure: 7.17E-16 mmHg at 25°C
(Details...) EPI Summary 
            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.83E-013  (Modified Grain method)
    Subcooled liquid VP: 1.24E-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):  0.002184
       log Kow used: 6.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00053468 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.41E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.072E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.29  (KowWin est)
  Log Kaw used:  -12.744  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.034
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7080
   Biowin2 (Non-Linear Model)     :   0.8328
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5069  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8250  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0943
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7453
 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):  1.65E-008 Pa (1.24E-010 mm Hg)
  Log Koa (Koawin est  ): 19.034
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  181 
       Octanol/air (Koa) model:  2.65E+006 
   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 = 169.1599 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.759 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   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    :  1.824E+007
      Log Koc:  7.261 

 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 = 4.146 (BCF = 1.399e+004)
       log Kow used: 6.29 (estimated)

 Volatilization from Water:
    Henry LC:  4.41E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.862E+011  hours   (1.192E+010 days)
    Half-Life from Model Lake : 3.122E+012  hours   (1.301E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.06  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.29  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       5.37e-005       1.52         1000       
   Water     0.932           4.32e+003    1000       
   Soil      57.1            8.64e+003    1000       
   Sediment  42              3.89e+004    0          
     Persistence Time: 1.38e+004 hr