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Search term: MF = 'C_{20}H_{31}NO'

ChemSpider 2D Image | Deramciclane | C20H31NO

Deramciclane

  • Molecular FormulaC20H31NO
  • Average mass301.466 Da
  • Monoisotopic mass301.240570 Da
  • ChemSpider ID106785
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

(1R-exo)-N,N-Dimethyl-2-((1,7,7-trimethyl-2-phenylbicyclo[2.2.1]hept-2-yl)oxy)ethanamine
6838
Deramciclane [INN] [Wiki]
déramciclane [French] [INN]
deramciclano [Spanish] [INN]
deramciclanum [Latin] [INN]
Ethanamine, N,N-dimethyl-2-[[(1R,2S,4R)-1,7,7-trimethyl-2-phenylbicyclo[2.2.1]hept-2-yl]oxy]- [ACD/Index Name]
N,N-Dimethyl-2-(((1R,2S,4R)-1,7,7-trimethyl-2-phenylbicyclo[2.2.1]hept-2-yl)oxy)ethanamine
N,N-Dimethyl-2-{[(1R,2S,4R)-1,7,7-trimethyl-2-phenylbicyclo[2.2.1]hept-2-yl]oxy}ethanamin [German] [ACD/IUPAC Name]
N,N-Dimethyl-2-{[(1R,2S,4R)-1,7,7-trimethyl-2-phenylbicyclo[2.2.1]hept-2-yl]oxy}ethanamine [ACD/IUPAC Name]
More...

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

Egyt 3886 [DBID]
EGYT-3886 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 375.2±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.3±3.0 kJ/mol
Flash Point: 110.6±25.5 °C
Index of Refraction: 1.541
Molar Refractivity: 93.1±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.72
ACD/LogD (pH 5.5): 1.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.20
ACD/LogD (pH 7.4): 2.68
ACD/BCF (pH 7.4): 28.66
ACD/KOC (pH 7.4): 149.39
Polar Surface Area: 12 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 38.8±5.0 dyne/cm
Molar Volume: 296.2±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) =  4.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000117 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):  7.733
       log Kow used: 4.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.5259 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.258E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.92  (KowWin est)
  Log Kaw used:  -5.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.252
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3723
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6551  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6596  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1483
   Biowin6 (MITI Non-Linear Model):   0.0221
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4242
 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):  0.0156 Pa (0.000117 mm Hg)
  Log Koa (Koawin est  ): 10.252
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000192 
       Octanol/air (Koa) model:  0.00439 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0069 
       Mackay model           :  0.0152 
       Octanol/air (Koa) model:  0.26 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.5975 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.101 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.011 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.029E+004
      Log Koc:  4.481 

 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 = 3.087 (BCF = 1222)
       log Kow used: 4.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8919  hours   (371.6 days)
    Half-Life from Model Lake : 9.745E+004  hours   (4060 days)

 Removal In Wastewater Treatment:
    Total removal:              75.01  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.35  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       0.0169          2.2          1000       
   Water     4.52            4.32e+003    1000       
   Soil      77.1            8.64e+003    1000       
   Sediment  18.4            3.89e+004    0          
     Persistence Time: 5.68e+003 hr




                    

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