ChemSpider 2D Image | QK4800000 | C11H12O2

QK4800000

  • Molecular FormulaC11H12O2
  • Average mass176.212 Da
  • Monoisotopic mass176.083725 Da
  • ChemSpider ID33647

More details:

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

1(2H)-Naphthalenone, 3,4-dihydro-5-methoxy- [ACD/Index Name]
251-723-5 [EINECS]
33892-75-0 [RN]
5-Methoxy-1-Tetralone
5-Méthoxy-3,4-dihydro-1(2H)-naphtalénone [French] [ACD/IUPAC Name]
5-Methoxy-3,4-dihydro-1(2H)-naphthalenone [ACD/IUPAC Name]
5-Methoxy-3,4-dihydro-1(2H)-naphthalinon [German] [ACD/IUPAC Name]
5-methoxy-3,4-dihydronaphthalen-1(2H)-one
QK4800000
[33892-75-0] [RN]
More...

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

MFCD00001692 [DBID]
113115_ALDRICH [DBID]
65354_FLUKA [DBID]
BRN 2047383 [DBID]
CCRIS 4693 [DBID]
NSC 310000 [DBID]
NSC310000 [DBID]
ZINC03882997 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 313.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 55.4±3.0 kJ/mol
Flash Point: 153.1±18.4 °C
Index of Refraction: 1.549
Molar Refractivity: 49.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.79
ACD/LogD (pH 5.5): 2.49
ACD/BCF (pH 5.5): 45.95
ACD/KOC (pH 5.5): 538.87
ACD/LogD (pH 7.4): 2.49
ACD/BCF (pH 7.4): 45.95
ACD/KOC (pH 7.4): 538.87
Polar Surface Area: 26 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 40.9±3.0 dyne/cm
Molar Volume: 156.8±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) =  1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  281.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  67.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00361  (Modified Grain method)
    Subcooled liquid VP: 0.00905 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):  2101
       log Kow used: 1.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2392.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.984E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.68  (KowWin est)
  Log Kaw used:  -4.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.818
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3231
   Biowin2 (Non-Linear Model)     :   0.0331
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7786  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5615  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3853
   Biowin6 (MITI Non-Linear Model):   0.2649
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4732
 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):  1.21 Pa (0.00905 mm Hg)
  Log Koa (Koawin est  ): 5.818
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.49E-006 
       Octanol/air (Koa) model:  1.61E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.98E-005 
       Mackay model           :  0.000199 
       Octanol/air (Koa) model:  1.29E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 288.9871 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.649 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.499998 E-17 cm3/molecule-sec
      Half-Life =     0.043 Days (at 7E11 mol/cm3)
      Half-Life =      1.038 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000144 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.11
      Log Koc:  1.258 

 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 = 0.596 (BCF = 3.94)
       log Kow used: 1.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        438  hours   (18.25 days)
    Half-Life from Model Lake :       4889  hours   (203.7 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0627          0.479        1000       
   Water     36.3            360          1000       
   Soil      63.5            720          1000       
   Sediment  0.0963          3.24e+003    0          
     Persistence Time: 387 hr

Click to predict properties on the Chemicalize site


Advertisement