ChemSpider 2D Image | 4-Methoxy-1-naphthol | C11H10O2

4-Methoxy-1-naphthol

  • Molecular FormulaC11H10O2
  • Average mass174.196 Da
  • Monoisotopic mass174.068085 Da
  • ChemSpider ID59913

More details:

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

1-Hydroxy-4-methoxynaphthalene
1-Naphthalenol, 4-methoxy- [ACD/Index Name]
1-Naphthol, 4-methoxy-
201-566-3 [EINECS]
4-Methoxy-1-naphthol [ACD/IUPAC Name]
4-Methoxy-1-naphthol [German] [ACD/IUPAC Name]
4-Méthoxy-1-naphtol [French] [ACD/IUPAC Name]
4-methoxynaphthalen-1-ol
84-85-5 [RN]
[84-85-5] [RN]
More...

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

MFCD00003976 [DBID]
174556_ALDRICH [DBID]
65123_FLUKA [DBID]
AIDS154850 [DBID]
AIDS-154850 [DBID]
ZINC00388442 [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: 350.1±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.8±3.0 kJ/mol
Flash Point: 228.6±5.3 °C
Index of Refraction: 1.641
Molar Refractivity: 52.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.54
ACD/LogD (pH 5.5): 2.84
ACD/BCF (pH 5.5): 85.19
ACD/KOC (pH 5.5): 838.27
ACD/LogD (pH 7.4): 2.84
ACD/BCF (pH 7.4): 85.07
ACD/KOC (pH 7.4): 837.08
Polar Surface Area: 29 Å2
Polarizability: 20.9±0.5 10-24cm3
Surface Tension: 47.3±3.0 dyne/cm
Molar Volume: 146.0±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) =  2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  313.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.51E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000308 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):  962.8
       log Kow used: 2.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  707.57 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.24E-009  atm-m3/mole
   Group Method:   3.70E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.550E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.77  (KowWin est)
  Log Kaw used:  -6.878  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.648
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9123
   Biowin2 (Non-Linear Model)     :   0.9757
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8125  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7132  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5031
   Biowin6 (MITI Non-Linear Model):   0.5120
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4427
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0411 Pa (0.000308 mm Hg)
  Log Koa (Koawin est  ): 9.648
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.31E-005 
       Octanol/air (Koa) model:  0.00109 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00263 
       Mackay model           :  0.00581 
       Octanol/air (Koa) model:  0.0803 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.9696 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00422 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2207
      Log Koc:  3.344 

 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 = 1.433 (BCF = 27.08)
       log Kow used: 2.77 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.089E+004  hours   (870.3 days)
    Half-Life from Model Lake :  2.28E+005  hours   (9498 days)

 Removal In Wastewater Treatment:
    Total removal:               4.15  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.04  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       0.111           1.28         1000       
   Water     24.7            360          1000       
   Soil      74.9            720          1000       
   Sediment  0.272           3.24e+003    0          
     Persistence Time: 486 hr

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