ChemSpider 2D Image | MFCD00211150 | C22H25NO2

MFCD00211150

  • Molecular FormulaC22H25NO2
  • Average mass335.439 Da
  • Monoisotopic mass335.188538 Da
  • ChemSpider ID4883

More details:






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

1-[3-(2-Chinolinylmethoxy)phenyl]-1-hexanol [German] [ACD/IUPAC Name]
1-[3-(2-Quinoléinylméthoxy)phényl]-1-hexanol [French] [ACD/IUPAC Name]
1-[3-(2-Quinolinylmethoxy)phenyl]-1-hexanol [ACD/IUPAC Name]
1-[3-(Quinolin-2-ylmethoxy)phenyl]hexan-1-ol
101910-24-1 [RN]
Benzenemethanol, α-pentyl-3-(2-quinolinylmethoxy)- [ACD/Index Name]
MFCD00211150
α-Pentyl-3-[2-quinolinylmethoxy]benzyl alcohol
(REV-5,901)1-[3-(Quinolin-2-ylmethoxy)-phenyl]-hexan-1-ol
?-pentyl-3-(2-quinolinylmethoxy)-benzenemethanol
More...

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

REV 5901 [DBID]
REV-5901 [DBID]
Bio1_000196 [DBID]
Bio1_000685 [DBID]
Bio1_001174 [DBID]
Bio2_000242 [DBID]
Bio2_000722 [DBID]
CBiol_001910 [DBID]
EU-0101042 [DBID]
KBio2_000242 [DBID]
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 497.7±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.6±3.0 kJ/mol
Flash Point: 254.8±25.9 °C
Index of Refraction: 1.606
Molar Refractivity: 103.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.94
ACD/LogD (pH 5.5): 5.30
ACD/BCF (pH 5.5): 6299.32
ACD/KOC (pH 5.5): 18138.29
ACD/LogD (pH 7.4): 5.31
ACD/BCF (pH 7.4): 6428.07
ACD/KOC (pH 7.4): 18509.03
Polar Surface Area: 42 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 47.8±3.0 dyne/cm
Molar Volume: 298.6±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) =  5.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14E-011  (Modified Grain method)
    Subcooled liquid VP: 1.24E-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):  0.1869
       log Kow used: 5.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9393 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.47E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.054E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.40  (KowWin est)
  Log Kaw used:  -10.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.050
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9869
   Biowin2 (Non-Linear Model)     :   0.9694
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8581  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8394  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2854
   Biowin6 (MITI Non-Linear Model):   0.1474
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0750
 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-007 Pa (1.24E-009 mm Hg)
  Log Koa (Koawin est  ): 16.050
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  18.1 
       Octanol/air (Koa) model:  2.75E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.5862 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.289 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.527E+004
      Log Koc:  4.979 

 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 = 2.805 (BCF = 637.9)
       log Kow used: 5.40 (estimated)

 Volatilization from Water:
    Henry LC:  5.47E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.96E+009  hours   (8.168E+007 days)
    Half-Life from Model Lake : 2.139E+010  hours   (8.911E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              86.88  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.15  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       0.00636         2.58         1000       
   Water     10.2            360          1000       
   Soil      63.2            720          1000       
   Sediment  26.6            3.24e+003    0          
     Persistence Time: 1.01e+003 hr




                    

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