ChemSpider 2D Image | 2-(4'H-Spiro[cyclohexane-1,3'-isoquinolin]-1'-yl)pentanamide | C19H26N2O

2-(4'H-Spiro[cyclohexane-1,3'-isoquinolin]-1'-yl)pentanamide

  • Molecular FormulaC19H26N2O
  • Average mass298.422 Da
  • Monoisotopic mass298.204498 Da
  • ChemSpider ID2202105

More details:

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

2-(4'H-Spiro[cyclohexane-1,3'-isoquinolin]-1'-yl)pentanamid [German] [ACD/IUPAC Name]
2-(4'H-Spiro[cyclohexane-1,3'-isoquinolin]-1'-yl)pentanamide [ACD/IUPAC Name]
2-(4'H-Spiro[cyclohexane-1,3'-isoquinolin]-1'-yl)pentanamide [French] [ACD/IUPAC Name]
Spiro[cyclohexane-1,3'(4'H)-isoquinoline]-1'-acetamide, α-propyl- [ACD/Index Name]
2-(3-Spirocyclohexyl-3,4-dihydro-isoquinolin-1-yl)-pentanoic acid amide
2-spiro[3,4-dihydroisoquinoline-3,1'-cyclohexane]ylpentanamide

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

A2836/0119735 [DBID]
TimTec1_003196 [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: 482.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.8±3.0 kJ/mol
Flash Point: 245.7±28.7 °C
Index of Refraction: 1.608
Molar Refractivity: 88.6±0.5 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.41
ACD/LogD (pH 5.5): 3.38
ACD/BCF (pH 5.5): 150.39
ACD/KOC (pH 5.5): 804.68
ACD/LogD (pH 7.4): 4.05
ACD/BCF (pH 7.4): 692.01
ACD/KOC (pH 7.4): 3702.66
Polar Surface Area: 55 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 45.0±7.0 dyne/cm
Molar Volume: 256.2±7.0 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) =  6.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.02E-009  (Modified Grain method)
    Subcooled liquid VP: 3.88E-007 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):  0.07284
       log Kow used: 6.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.30609 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.784E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.13  (KowWin est)
  Log Kaw used:  -8.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.306
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6864
   Biowin2 (Non-Linear Model)     :   0.5784
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1985  (months      )
   Biowin4 (Primary Survey Model) :   3.4006  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1429
   Biowin6 (MITI Non-Linear Model):   0.0767
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3630
 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):  5.17E-005 Pa (3.88E-007 mm Hg)
  Log Koa (Koawin est  ): 14.306
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.058 
       Octanol/air (Koa) model:  49.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.677 
       Mackay model           :  0.823 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.0243 E-12 cm3/molecule-sec
      Half-Life =     0.445 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.343 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.75 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.988E+005
      Log Koc:  5.475 

 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 = 4.021 (BCF = 1.049e+004)
       log Kow used: 6.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.63E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.205E+006  hours   (2.585E+005 days)
    Half-Life from Model Lake : 6.769E+007  hours   (2.82E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              92.64  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.86  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       0.00157         10.7         1000       
   Water     2.12            1.44e+003    1000       
   Soil      48.3            2.88e+003    1000       
   Sediment  49.6            1.3e+004     0          
     Persistence Time: 5.4e+003 hr

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