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ChemSpider 2D Image | MFCD09840677 | C12H15N

MFCD09840677

  • Molecular FormulaC12H15N
  • Average mass173.254 Da
  • Monoisotopic mass173.120453 Da
  • ChemSpider ID9427312

More details:






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

1,2,3,5,6,7-Hexahydro-s-indacen-4-amine [ACD/IUPAC Name]
MFCD09840677
s-Indacen-4-amine, 1,2,3,5,6,7-hexahydro- [ACD/Index Name]
1,2,3,5,6,7-Hexahydro-S-5-indacen-4yl-amine
1,2,3,5,6,7-HEXAHYDRO-S-5-INDACEN-4-YL-AMINE
1,2,3,5,6,7-hexahydro-s-indacen-4-ylamine
4-amino-1,2,3,5,6,7-hexahydro-s-indacene
63089-56-5 [RN]
68892-42-2 [RN]
s-Hydrindacen-4-amine

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

Density: 1.2±0.1 g/cm3
Boiling Point: 323.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.5±3.0 kJ/mol
Flash Point: 162.6±23.2 °C
Index of Refraction: 1.652
Molar Refractivity: 54.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.18
ACD/LogD (pH 5.5): 2.87
ACD/BCF (pH 5.5): 87.04
ACD/KOC (pH 5.5): 833.78
ACD/LogD (pH 7.4): 2.90
ACD/BCF (pH 7.4): 93.56
ACD/KOC (pH 7.4): 896.16
Polar Surface Area: 26 Å2
Polarizability: 21.7±0.5 10-24cm3
Surface Tension: 53.6±3.0 dyne/cm
Molar Volume: 149.9±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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  305.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  87.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000376  (Modified Grain method)
    Subcooled liquid VP: 0.00149 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):  21.78
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  55.228 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.68E-007  atm-m3/mole
   Group Method:   1.09E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.936E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -4.403  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.423
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6500
   Biowin2 (Non-Linear Model)     :   0.7211
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3819  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2153  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1361
   Biowin6 (MITI Non-Linear Model):   0.0264
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2643
 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):  0.199 Pa (0.00149 mm Hg)
  Log Koa (Koawin est  ): 8.423
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.51E-005 
       Octanol/air (Koa) model:  6.5E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000545 
       Mackay model           :  0.00121 
       Octanol/air (Koa) model:  0.00517 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 204.7497 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.627 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000876 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1692
      Log Koc:  3.228 

 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 = 2.397 (BCF = 249.7)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       7072  hours   (294.7 days)
    Half-Life from Model Lake : 7.726E+004  hours   (3219 days)

 Removal In Wastewater Treatment:
    Total removal:              30.99  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.66  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       0.0505          1.25         1000       
   Water     16.7            900          1000       
   Soil      79.2            1.8e+003     1000       
   Sediment  4.12            8.1e+003     0          
     Persistence Time: 1.13e+003 hr




                    

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