ChemSpider 2D Image | 1-Naphthylmethanol | C11H10O

1-Naphthylmethanol

  • Molecular FormulaC11H10O
  • Average mass158.197 Da
  • Monoisotopic mass158.073166 Da
  • ChemSpider ID19669

More details:






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

(1-naphthyl)methanol
1-Naphthalenemethanol [ACD/Index Name]
1-Naphthylmethanol [ACD/IUPAC Name]
1-Naphthylmethanol [German] [ACD/IUPAC Name]
1-Naphtylméthanol [French] [ACD/IUPAC Name]
225-324-1 [EINECS]
4780-79-4 [RN]
naphthalen-1-ylmethanol
(naphthalen-1-yl)methanol
(naphthalen-1-yl)methanol; 1-naphthylmethanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4L2MEJ1Q34 [DBID]
MFCD00004044 [DBID]
184284_ALDRICH [DBID]
AI3-05977 [DBID]
BRN 2042532 [DBID]
c0720 [DBID]
C14089 [DBID]
CCRIS 4693 [DBID]
NSC 5315 [DBID]
NSC5315 [DBID]
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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: 303.6±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 57.4±3.0 kJ/mol
Flash Point: 154.0±15.1 °C
Index of Refraction: 1.657
Molar Refractivity: 50.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.27
ACD/LogD (pH 5.5): 2.42
ACD/BCF (pH 5.5): 40.82
ACD/KOC (pH 5.5): 495.11
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 40.82
ACD/KOC (pH 7.4): 495.11
Polar Surface Area: 20 Å2
Polarizability: 20.0±0.5 10-24cm3
Surface Tension: 49.7±3.0 dyne/cm
Molar Volume: 137.4±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) =  2.25
    Log Kow (Exper. database match) =  2.37
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  308.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.51E-005  (Modified Grain method)
    MP  (exp database):  64 deg C
    BP  (exp database):  304 deg C
    Subcooled liquid VP: 0.000104 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):  2136
       log Kow used: 2.37 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2850 mg/L (25 deg C)
        Exper. Ref:  SOUTHWORTH,GR & KELLER,JL (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  837.69 mg/L
    Wat Sol (Exper. database match) =  2850.00
       Exper. Ref:  SOUTHWORTH,GR & KELLER,JL (1986)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-008  atm-m3/mole
   Group Method:   3.22E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.395E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (exp database)
  Log Kaw used:  -6.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.432
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8310
   Biowin2 (Non-Linear Model)     :   0.8676
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0095  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7489  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4045
   Biowin6 (MITI Non-Linear Model):   0.4205
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2935
 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):  0.0139 Pa (0.000104 mm Hg)
  Log Koa (Koawin est  ): 8.432
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000216 
       Octanol/air (Koa) model:  6.64E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00775 
       Mackay model           :  0.017 
       Octanol/air (Koa) model:  0.00528 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.0817 E-12 cm3/molecule-sec
      Half-Life =     0.187 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.249 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0124 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  177.5
      Log Koc:  2.249 

 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 = 0.475 (BCF = 2.985)
       log Kow used: 2.37 (expkow database)

 Volatilization from Water:
    Henry LC:  3.22E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.287E+005  hours   (9529 days)
    Half-Life from Model Lake : 2.495E+006  hours   (1.04E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  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       0.0525          4.5          1000       
   Water     20.5            360          1000       
   Soil      79.4            720          1000       
   Sediment  0.117           3.24e+003    0          
     Persistence Time: 690 hr




                    

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