ChemSpider 2D Image | Indanorex | C12H17NO

Indanorex

  • Molecular FormulaC12H17NO
  • Average mass191.270 Da
  • Monoisotopic mass191.131012 Da
  • ChemSpider ID59064

More details:






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

16112-96-2 [RN]
1H-Inden-2-ol, 2-(1-aminopropyl)-2,3-dihydro- [ACD/Index Name]
2-(1-Aminopropyl)-2,3-dihydro-1H-inden-2-ol
2-(1-Aminopropyl)-2-indanol [ACD/IUPAC Name]
2-(1-Aminopropyl)-2-indanol [German] [ACD/IUPAC Name]
2-(1-Aminopropyl)-2-indanol [French] [ACD/IUPAC Name]
2-(1-Aminopropyl)indan-2-ol
3508
Indanorex [INN]
INDANOREX, (R)-
More...

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

982LOO7DEE [DBID]
UNII:982LOO7DEE [DBID]
JL 11698 [DBID]
V2U66N03OH [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 323.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 59.7±3.0 kJ/mol
Flash Point: 149.5±25.9 °C
Index of Refraction: 1.591
Molar Refractivity: 57.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.81
ACD/LogD (pH 5.5): -1.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 46 Å2
Polarizability: 22.7±0.5 10-24cm3
Surface Tension: 51.1±3.0 dyne/cm
Molar Volume: 169.7±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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  305.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-005  (Modified Grain method)
    Subcooled liquid VP: 9.25E-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):  1.379e+004
       log Kow used: 1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26907 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.38E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.070E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -8.860  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.680
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7357
   Biowin2 (Non-Linear Model)     :   0.6971
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4391  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3246  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1646
   Biowin6 (MITI Non-Linear Model):   0.0910
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1656
 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):  0.0123 Pa (9.25E-005 mm Hg)
  Log Koa (Koawin est  ): 10.680
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000243 
       Octanol/air (Koa) model:  0.0117 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00871 
       Mackay model           :  0.0191 
       Octanol/air (Koa) model:  0.485 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.2302 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.095 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0139 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  330
      Log Koc:  2.518 

 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 = 0.701 (BCF = 5.021)
       log Kow used: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.396E+007  hours   (9.982E+005 days)
    Half-Life from Model Lake : 2.613E+008  hours   (1.089E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       0.000349        2.19         1000       
   Water     26.5            900          1000       
   Soil      73.4            1.8e+003     1000       
   Sediment  0.0847          8.1e+003     0          
     Persistence Time: 1.33e+003 hr




                    

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