ChemSpider 2D Image | R0130F043H | C30H31NO3

R0130F043H

  • Molecular FormulaC30H31NO3
  • Average mass453.572 Da
  • Monoisotopic mass453.230408 Da
  • ChemSpider ID45471

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

[2-(4-Méthoxyphényl)-3,4-dihydro-1-naphtalényl]{4-[2-(1-pyrrolidinyl)éthoxy]phényl}méthanone [French] [ACD/IUPAC Name]
[2-(4-Methoxyphenyl)-3,4-dihydro-1-naphthalenyl]{4-[2-(1-pyrrolidinyl)ethoxy]phenyl}methanone [ACD/IUPAC Name]
[2-(4-Methoxyphenyl)-3,4-dihydro-1-naphthalinyl]{4-[2-(1-pyrrolidinyl)ethoxy]phenyl}methanon [German] [ACD/IUPAC Name]
[2-(4-methoxyphenyl)-3,4-dihydronaphthalen-1-yl]{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}methanone
63619-84-1 [RN]
Methanone, (3,4-dihydro-2-(4-methoxyphenyl)-1-naphthalenyl)(4-(2-(1-pyrrolidinyl)ethoxy)phenyl)-
Methanone, [3,4-dihydro-2-(4-methoxyphenyl)-1-naphthalenyl][4-[2-(1-pyrrolidinyl)ethoxy]phenyl]- [ACD/Index Name]
R0130F043H
TRIOXIFENE
(3,4-Dihydro-2-(4-methoxyphenyl)-1-naphthyl)(4-(2-(1-pyrrolidinyl)ethyl)phenyl)keton
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4632 [DBID]
Lilly 88571 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 633.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.6±3.0 kJ/mol
Flash Point: 336.9±31.5 °C
Index of Refraction: 1.613
Molar Refractivity: 134.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 7.59
ACD/LogD (pH 5.5): 2.90
ACD/BCF (pH 5.5): 17.46
ACD/KOC (pH 5.5): 36.72
ACD/LogD (pH 7.4): 3.90
ACD/BCF (pH 7.4): 176.13
ACD/KOC (pH 7.4): 370.47
Polar Surface Area: 39 Å2
Polarizability: 53.4±0.5 10-24cm3
Surface Tension: 48.3±3.0 dyne/cm
Molar Volume: 387.1±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) =  7.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  567.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  244.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-012  (Modified Grain method)
    Subcooled liquid VP: 5.07E-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):  0.01168
       log Kow used: 7.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0077073 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.088E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.13  (KowWin est)
  Log Kaw used:  -12.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.366
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6517
   Biowin2 (Non-Linear Model)     :   0.2622
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7284  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9688  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0269
   Biowin6 (MITI Non-Linear Model):   0.0104
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1692
 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):  6.76E-008 Pa (5.07E-010 mm Hg)
  Log Koa (Koawin est  ): 19.366
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  44.4 
       Octanol/air (Koa) model:  5.7E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.8961 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.626 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   163.799988 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.075 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    :  4.07E+006
      Log Koc:  6.610 

 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 = 3.788 (BCF = 6144)
       log Kow used: 7.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.781E+010  hours   (3.659E+009 days)
    Half-Life from Model Lake :  9.58E+011  hours   (3.991E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              93.89  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.12  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       3.56e-005       0.148        1000       
   Water     0.65            4.32e+003    1000       
   Soil      52.6            8.64e+003    1000       
   Sediment  46.7            3.89e+004    0          
     Persistence Time: 1.45e+004 hr

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