ChemSpider 2D Image | 1-Dimethylaminomethyl-2-naphthol | C13H15NO

1-Dimethylaminomethyl-2-naphthol

  • Molecular FormulaC13H15NO
  • Average mass201.264 Da
  • Monoisotopic mass201.115356 Da
  • ChemSpider ID193811

More details:

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

1-(DIMETHYLAMINOMETHYL)-2-NAPHTHOL
1-[(Dimethylamino)methyl]-2-naphthol [ACD/IUPAC Name]
1-[(Dimethylamino)methyl]-2-naphthol [German] [ACD/IUPAC Name]
1-[(Diméthylamino)méthyl]-2-naphtol [French] [ACD/IUPAC Name]
1-Dimethylaminomethyl-2-naphthol
2-Naphthalenol, 1-[(dimethylamino)methyl]- [ACD/Index Name]
5419-02-3 [RN]
1-((dimethylamino)methyl)naphthalen-2-ol
1-(DIMETHYLAMINOMETHYL)NAPHTH-2-OL
1-(dimethylaminomethyl)naphthalen-2-ol
More...

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

MFCD00086150 [DBID]
03.02.5419 [DBID]
AIDS023366 [DBID]
AIDS-023366 [DBID]
CCRIS 4693 [DBID]
Maybridge1_000124 [DBID]
MixCom1_000234 [DBID]
NSC10556 [DBID]
NSC651416 [DBID]
  • Miscellaneous

    • Safety:

      26-37 Alfa Aesar H50430
      36/37/38 Alfa Aesar H50430
      H315-H319-H335 Alfa Aesar H50430
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H50430
      Warning Alfa Aesar H50430
      WARNING: Irritates lungs, eyes, skin Alfa Aesar H50430

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

Density: 1.1±0.1 g/cm3
Boiling Point: 325.8±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 59.0±3.0 kJ/mol
Flash Point: 157.9±19.6 °C
Index of Refraction: 1.634
Molar Refractivity: 63.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.47
ACD/LogD (pH 5.5): 0.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.90
ACD/LogD (pH 7.4): 2.03
ACD/BCF (pH 7.4): 12.84
ACD/KOC (pH 7.4): 124.68
Polar Surface Area: 23 Å2
Polarizability: 25.3±0.5 10-24cm3
Surface Tension: 47.3±3.0 dyne/cm
Molar Volume: 178.6±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) =  2.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-005  (Modified Grain method)
    Subcooled liquid VP: 7.11E-005 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):  1.371e+004
       log Kow used: 2.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6615.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.99E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.125E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.44  (KowWin est)
  Log Kaw used:  -8.913  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.353
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5623
   Biowin2 (Non-Linear Model)     :   0.2380
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5560  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3090  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0872
   Biowin6 (MITI Non-Linear Model):   0.0474
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8971
 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):  0.00948 Pa (7.11E-005 mm Hg)
  Log Koa (Koawin est  ): 11.353
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000316 
       Octanol/air (Koa) model:  0.0553 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0113 
       Mackay model           :  0.0247 
       Octanol/air (Koa) model:  0.816 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.2739 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.622 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.018 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.173E+004
      Log Koc:  4.069 

 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 = 1.180 (BCF = 15.15)
       log Kow used: 2.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.99E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.778E+007  hours   (1.157E+006 days)
    Half-Life from Model Lake : 3.031E+008  hours   (1.263E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.94  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.84  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       0.000253        1.24         1000       
   Water     16.7            900          1000       
   Soil      83.2            1.8e+003     1000       
   Sediment  0.123           8.1e+003     0          
     Persistence Time: 1.62e+003 hr

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