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Search term: C21H41NO (Found by molecular formula)
ChemSpider 2D Image | 2-{[1-(Cyclohexylmethyl)-4-(2-methyl-2-propanyl)cyclohexyl]oxy}-N,N-dimethylethanamine | C21H41NO

2-{[1-(Cyclohexylmethyl)-4-(2-methyl-2-propanyl)cyclohexyl]oxy}-N,N-dimethylethanamine

  • Molecular FormulaC21H41NO
  • Average mass323.556 Da
  • Monoisotopic mass323.318817 Da
  • ChemSpider ID338994

More details:

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

2-{[1-(Cyclohexylmethyl)-4-(2-methyl-2-propanyl)cyclohexyl]oxy}-N,N-dimethylethanamin [German] [ACD/IUPAC Name]
2-{[1-(Cyclohexylmethyl)-4-(2-methyl-2-propanyl)cyclohexyl]oxy}-N,N-dimethylethanamine [ACD/IUPAC Name]
2-{[1-(Cyclohexylméthyl)-4-(2-méthyl-2-propanyl)cyclohexyl]oxy}-N,N-diméthyléthanamine [French] [ACD/IUPAC Name]
Ethanamine, 2-[[1-(cyclohexylmethyl)-4-(1,1-dimethylethyl)cyclohexyl]oxy]-N,N-dimethyl- [ACD/Index Name]
2-{[4-tert-butyl-1-(cyclohexylmethyl)cyclohexyl]oxy}-N,N-dimethylethanamine

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

NCI60_024651 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 396.6±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.7±3.0 kJ/mol
Flash Point: 116.7±22.7 °C
Index of Refraction: 1.486
Molar Refractivity: 100.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.15
ACD/LogD (pH 5.5): 3.08
ACD/BCF (pH 5.5): 25.73
ACD/KOC (pH 5.5): 53.26
ACD/LogD (pH 7.4): 4.53
ACD/BCF (pH 7.4): 738.55
ACD/KOC (pH 7.4): 1528.82
Polar Surface Area: 12 Å2
Polarizability: 40.0±0.5 10-24cm3
Surface Tension: 34.1±5.0 dyne/cm
Molar Volume: 350.8±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) =  7.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-005  (Modified Grain method)
    Subcooled liquid VP: 8.24E-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):  0.0905
       log Kow used: 7.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9032 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-005  atm-m3/mole
   Group Method:   1.44E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.363E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.03  (KowWin est)
  Log Kaw used:  -3.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.406
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3270
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7964  (months      )
   Biowin4 (Primary Survey Model) :   2.7763  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1541
   Biowin6 (MITI Non-Linear Model):   0.0239
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4856
 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):  0.011 Pa (8.24E-005 mm Hg)
  Log Koa (Koawin est  ): 10.406
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000273 
       Octanol/air (Koa) model:  0.00625 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00977 
       Mackay model           :  0.0214 
       Octanol/air (Koa) model:  0.333 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 135.6151 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.946 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0156 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.405E+004
      Log Koc:  4.733 

 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 = 4.772 (BCF = 5.914e+004)
       log Kow used: 7.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      733.2  hours   (30.55 days)
    Half-Life from Model Lake :       8149  hours   (339.6 days)

 Removal In Wastewater Treatment:
    Total removal:              93.86  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.08  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       0.0193          1.89         1000       
   Water     1.57            1.44e+003    1000       
   Soil      30.5            2.88e+003    1000       
   Sediment  67.9            1.3e+004     0          
     Persistence Time: 4.57e+003 hr

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