ChemSpider 2D Image | 1,2,3,5,6,7-Hexahydro-N,N-dimethyl-s-indacene-4-butanamine | C18H27N

1,2,3,5,6,7-Hexahydro-N,N-dimethyl-s-indacene-4-butanamine

  • Molecular FormulaC18H27N
  • Average mass257.414 Da
  • Monoisotopic mass257.214355 Da
  • ChemSpider ID1423985

More details:






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

1,2,3,5,6,7-Hexahydro-N,N-dimethyl-s-indacene-4-butanamine
345218-30-6 [RN]
4-(1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)-N,N-dimethyl-1-butanamine [ACD/IUPAC Name]
s-Indacene-4-butanamine, 1,2,3,5,6,7-hexahydro-N,N-dimethyl- [ACD/Index Name]
4-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-N,N-dimethylbutan-1-amine
AC1LXHD4
AGN-PC-0K9GAZ
MolPort-002-801-401
PZGZGSYRQUAJKG-UHFFFAOYSA-N

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

AE-641/30115048 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 369.8±21.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.7±3.0 kJ/mol
    Flash Point: 159.8±18.9 °C
    Index of Refraction: 1.563
    Molar Refractivity: 82.4±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.49
    ACD/LogD (pH 5.5): 2.04
    ACD/BCF (pH 5.5): 3.81
    ACD/KOC (pH 5.5): 12.16
    ACD/LogD (pH 7.4): 2.85
    ACD/BCF (pH 7.4): 24.70
    ACD/KOC (pH 7.4): 78.94
    Polar Surface Area: 3 Å2
    Polarizability: 32.7±0.5 10-24cm3
    Surface Tension: 40.8±3.0 dyne/cm
    Molar Volume: 253.7±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) =  6.17
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  347.67  (Adapted Stein & Brown method)
        Melting Pt (deg C):  110.21  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.18E-005  (Modified Grain method)
        Subcooled liquid VP: 0.00015 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):  1.187
           log Kow used: 6.17 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.65001 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.51E-006  atm-m3/mole
       Group Method:   3.22E-007  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  6.221E-006 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  6.17  (KowWin est)
      Log Kaw used:  -3.843  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  10.013
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6931
       Biowin2 (Non-Linear Model)     :   0.5040
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0013  (months      )
       Biowin4 (Primary Survey Model) :   2.8457  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2203
       Biowin6 (MITI Non-Linear Model):   0.0116
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.2643
     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):  0.02 Pa (0.00015 mm Hg)
      Log Koa (Koawin est  ): 10.013
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00015 
           Octanol/air (Koa) model:  0.00253 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00539 
           Mackay model           :  0.0119 
           Octanol/air (Koa) model:  0.168 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 132.3420 E-12 cm3/molecule-sec
          Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.970 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.00862 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.484E+005
          Log Koc:  5.171 
    
     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 = 4.048 (BCF = 1.117e+004)
           log Kow used: 6.17 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.22E-007 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River:       2919  hours   (121.6 days)
        Half-Life from Model Lake : 3.198E+004  hours   (1332 days)
    
     Removal In Wastewater Treatment:
        Total removal:              92.76  percent
        Total biodegradation:        0.77  percent
        Total sludge adsorption:    91.99  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       0.0221          1.94         1000       
       Water     2.54            1.44e+003    1000       
       Soil      35.2            2.88e+003    1000       
       Sediment  62.2            1.3e+004     0          
         Persistence Time: 4.01e+003 hr
    
    
    
    
                        

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