ChemSpider 2D Image | 2,2'-(2-Naphthylimino)diethanol | C14H17NO2

2,2'-(2-Naphthylimino)diethanol

  • Molecular FormulaC14H17NO2
  • Average mass231.290 Da
  • Monoisotopic mass231.125931 Da
  • ChemSpider ID141299

More details:

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

2,2'-(2-Naphthylimino)diethanol [ACD/IUPAC Name]
2,2'-(2-Naphthylimino)diethanol [German] [ACD/IUPAC Name]
2,2'-(2-Naphtylimino)diéthanol [French] [ACD/IUPAC Name]
2-[(2-Hydroxy-ethyl)-naphthalen-2-yl-amino]-ethanol
6270-13-9 [RN]
Ethanol, 2,2'-(2-naphthalenylimino)bis- [ACD/Index Name]
N,N-bis-(2-Hydroxyethyl)-2-naphthylamine
NN-Bis(2-hydroxyethyl)-2-naphthylamine
2,2-(2-NAPHTHYLIMINO)DIETHANOL
2,2'-(Naphthalen-2-ylazanediyl)diethanol
More...

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

BAS 01814908 [DBID]
CCRIS 3008 [DBID]
NSC33805 [DBID]
ZINC00134062 [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: 460.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.0±3.0 kJ/mol
Flash Point: 267.3±24.6 °C
Index of Refraction: 1.669
Molar Refractivity: 70.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.04
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 12.57
ACD/KOC (pH 5.5): 193.97
ACD/LogD (pH 7.4): 1.94
ACD/BCF (pH 7.4): 17.41
ACD/KOC (pH 7.4): 268.69
Polar Surface Area: 44 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 59.4±3.0 dyne/cm
Molar Volume: 189.6±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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.87E-009  (Modified Grain method)
    Subcooled liquid VP: 6.78E-008 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):  859.7
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9370.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.97E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.370E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -9.094  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.904
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7496
   Biowin2 (Non-Linear Model)     :   0.4346
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7532  (weeks       )
   Biowin4 (Primary Survey Model) :   3.4849  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5167
   Biowin6 (MITI Non-Linear Model):   0.3956
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5373
 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):  9.04E-006 Pa (6.78E-008 mm Hg)
  Log Koa (Koawin est  ): 10.904
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.332 
       Octanol/air (Koa) model:  0.0197 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.923 
       Mackay model           :  0.964 
       Octanol/air (Koa) model:  0.612 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 229.6898 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.559 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.943 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  59.52
      Log Koc:  1.775 

 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 = 0.040 (BCF = 1.097)
       log Kow used: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  1.97E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.52E+007  hours   (1.883E+006 days)
    Half-Life from Model Lake : 4.931E+008  hours   (2.055E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  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       0.0057          1.12         1000       
   Water     25.4            360          1000       
   Soil      74.5            720          1000       
   Sediment  0.0747          3.24e+003    0          
     Persistence Time: 668 hr

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