ChemSpider 2D Image | 5-CHLORO-8-METHOXYL-2-TETRALONE | C11H11ClO2

5-CHLORO-8-METHOXYL-2-TETRALONE

  • Molecular FormulaC11H11ClO2
  • Average mass210.657 Da
  • Monoisotopic mass210.044754 Da
  • ChemSpider ID14279222

More details:






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

136949-71-8 [RN]
2(1H)-Naphthalenone, 5-chloro-3,4-dihydro-8-methoxy- [ACD/Index Name]
5-Chlor-8-methoxy-3,4-dihydro-2(1H)-naphthalinon [German] [ACD/IUPAC Name]
5-Chloro-8-méthoxy-3,4-dihydro-2(1H)-naphtalénone [French] [ACD/IUPAC Name]
5-Chloro-8-methoxy-3,4-dihydro-2(1H)-naphthalenone [ACD/IUPAC Name]
5-CHLORO-8-METHOXYL-2-TETRALONE
5-CHLORO-8-METHOXY-2-TETRALONE
5-CHLORO-8-METHOXY-3,4-DIHYDRO-1H-NAPHTHALEN-2-ONE
5-Chloro-8-methoxy-3,4-dihydronaphthalen-2(1H)-one
5-Chloro-8-Methoxyl-2-Tetralone (en)
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 369.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.6±3.0 kJ/mol
Flash Point: 164.0±26.9 °C
Index of Refraction: 1.562
Molar Refractivity: 54.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.33
ACD/LogD (pH 5.5): 2.54
ACD/BCF (pH 5.5): 50.45
ACD/KOC (pH 5.5): 576.12
ACD/LogD (pH 7.4): 2.54
ACD/BCF (pH 7.4): 50.45
ACD/KOC (pH 7.4): 576.12
Polar Surface Area: 26 Å2
Polarizability: 21.7±0.5 10-24cm3
Surface Tension: 43.6±3.0 dyne/cm
Molar Volume: 168.7±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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  311.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000235  (Modified Grain method)
    Subcooled liquid VP: 0.00107 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):  217.4
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  156.43 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.53E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.996E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -5.458  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.088
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7129
   Biowin2 (Non-Linear Model)     :   0.7214
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2967  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2963  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3297
   Biowin6 (MITI Non-Linear Model):   0.2023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4141
 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):  0.143 Pa (0.00107 mm Hg)
  Log Koa (Koawin est  ): 8.088
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1E-005 
       Octanol/air (Koa) model:  3.01E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000759 
       Mackay model           :  0.00168 
       Octanol/air (Koa) model:  0.0024 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.0416 E-12 cm3/molecule-sec
      Half-Life =     0.427 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.126 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00122 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  202.1
      Log Koc:  2.306 

 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 = 1.327 (BCF = 21.26)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  8.53E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9964  hours   (415.2 days)
    Half-Life from Model Lake : 1.088E+005  hours   (4534 days)

 Removal In Wastewater Treatment:
    Total removal:               3.53  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  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       0.269           10.3         1000       
   Water     19.2            900          1000       
   Soil      80.4            1.8e+003     1000       
   Sediment  0.201           8.1e+003     0          
     Persistence Time: 1.17e+003 hr




                    

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