ChemSpider 2D Image | N-Hydroxy-1,2,3,4-tetrahydro-2-naphthalenamine | C10H13NO

N-Hydroxy-1,2,3,4-tetrahydro-2-naphthalenamine

  • Molecular FormulaC10H13NO
  • Average mass163.216 Da
  • Monoisotopic mass163.099716 Da
  • ChemSpider ID3467658

More details:






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

2-Naphthalenamine, 1,2,3,4-tetrahydro-N-hydroxy- [ACD/Index Name]
N-Hydroxy-1,2,3,4-tétrahydro-2-naphtalénamine [French] [ACD/IUPAC Name]
N-Hydroxy-1,2,3,4-tetrahydro-2-naphthalenamine [ACD/IUPAC Name]
N-Hydroxy-1,2,3,4-tetrahydro-2-naphthalinamin [German] [ACD/IUPAC Name]
63-63-8 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 316.2±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.9±3.0 kJ/mol
Flash Point: 148.0±21.2 °C
Index of Refraction: 1.594
Molar Refractivity: 48.4±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.35
ACD/LogD (pH 5.5): 1.14
ACD/BCF (pH 5.5): 3.07
ACD/KOC (pH 5.5): 51.92
ACD/LogD (pH 7.4): 1.74
ACD/BCF (pH 7.4): 12.19
ACD/KOC (pH 7.4): 206.19
Polar Surface Area: 32 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 48.3±5.0 dyne/cm
Molar Volume: 142.6±5.0 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) =  2.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  305.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.83E-005  (Modified Grain method)
    Subcooled liquid VP: 9.55E-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):  734.3
       log Kow used: 2.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9965.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.05E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.277E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.29  (KowWin est)
  Log Kaw used:  -7.367  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.657
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7792
   Biowin2 (Non-Linear Model)     :   0.8636
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6888  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4752  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1802
   Biowin6 (MITI Non-Linear Model):   0.1361
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1302
 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):  0.0127 Pa (9.55E-005 mm Hg)
  Log Koa (Koawin est  ): 9.657
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000236 
       Octanol/air (Koa) model:  0.00111 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00844 
       Mackay model           :  0.0185 
       Octanol/air (Koa) model:  0.0818 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.9093 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.285 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0135 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4320
      Log Koc:  3.635 

 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 = 1.062 (BCF = 11.54)
       log Kow used: 2.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.05E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.124E+005  hours   (2.968E+004 days)
    Half-Life from Model Lake : 7.772E+006  hours   (3.238E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.62  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.52  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       0.00865         2.57         1000       
   Water     18.9            900          1000       
   Soil      81              1.8e+003     1000       
   Sediment  0.109           8.1e+003     0          
     Persistence Time: 1.49e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement