ChemSpider 2D Image | 1-[4-(9-Benzyl-9H-fluoren-9-yl)-2-butyn-1-yl]azepane | C30H31N

1-[4-(9-Benzyl-9H-fluoren-9-yl)-2-butyn-1-yl]azepane

  • Molecular FormulaC30H31N
  • Average mass405.574 Da
  • Monoisotopic mass405.245636 Da
  • ChemSpider ID571072

More details:

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

1-[4-(9-Benzyl-9H-fluoren-9-yl)-2-butin-1-yl]azepan [German] [ACD/IUPAC Name]
1-[4-(9-Benzyl-9H-fluoren-9-yl)-2-butyn-1-yl]azepane [ACD/IUPAC Name]
1-[4-(9-Benzyl-9H-fluorén-9-yl)-2-butyn-1-yl]azépane [French] [ACD/IUPAC Name]
1-[4-(9-benzyl-9H-fluoren-9-yl)but-2-yn-1-yl]azepane
1H-Azepine, hexahydro-1-[4-[9-(phenylmethyl)-9H-fluoren-9-yl]-2-butyn-1-yl]- [ACD/Index Name]
1-[4-(9-Benzyl-9H-fluoren-9-yl)-but-2-ynyl]-azepane
1-[4-(9-Benzyl-9H-fluoren-9-yl)-but-2-ynyl]-azepane;Oxalic acid

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

UCL 1608 [DBID]
C13788 [DBID]
UNII-DJ1F4R673N [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 561.3±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.4±3.0 kJ/mol
Flash Point: 250.5±22.3 °C
Index of Refraction: 1.612
Molar Refractivity: 128.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 8.35
ACD/LogD (pH 5.5): 5.79
ACD/BCF (pH 5.5): 5444.37
ACD/KOC (pH 5.5): 5004.63
ACD/LogD (pH 7.4): 7.34
ACD/BCF (pH 7.4): 192379.67
ACD/KOC (pH 7.4): 176841.17
Polar Surface Area: 3 Å2
Polarizability: 51.0±0.5 10-24cm3
Surface Tension: 47.0±3.0 dyne/cm
Molar Volume: 370.2±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) =  8.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.55E-011  (Modified Grain method)
    Subcooled liquid VP: 3.88E-009 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):  0.0002563
       log Kow used: 8.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00010384 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.36E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.310E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.13  (KowWin est)
  Log Kaw used:  -7.016  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.146
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3480
   Biowin2 (Non-Linear Model)     :   0.0131
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7831  (months      )
   Biowin4 (Primary Survey Model) :   2.7575  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2434
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3853
 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):  5.17E-007 Pa (3.88E-009 mm Hg)
  Log Koa (Koawin est  ): 15.146
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.8 
       Octanol/air (Koa) model:  344 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.9765 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.891 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): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.64E+008
      Log Koc:  8.422 

 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 = 3.266 (BCF = 1844)
       log Kow used: 8.13 (estimated)

 Volatilization from Water:
    Henry LC:  2.36E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.996E+005  hours   (2.082E+004 days)
    Half-Life from Model Lake : 5.451E+006  hours   (2.271E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.0161          1.78         1000       
   Water     1.38            1.44e+003    1000       
   Soil      30.9            2.88e+003    1000       
   Sediment  67.7            1.3e+004     0          
     Persistence Time: 4.79e+003 hr

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