Found 586 results

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

ChemSpider 2D Image | 3-(Dimethylamino)-1-[4-(4-propylcyclohexyl)phenyl]-1-propanone | C20H31NO

3-(Dimethylamino)-1-[4-(4-propylcyclohexyl)phenyl]-1-propanone

  • Molecular FormulaC20H31NO
  • Average mass301.466 Da
  • Monoisotopic mass301.240570 Da
  • ChemSpider ID1164380

More details:






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

1-Propanone, 3-(dimethylamino)-1-[4-(4-propylcyclohexyl)phenyl]- [ACD/Index Name]
3-(Dimethylamino)-1-[4-(4-propylcyclohexyl)phenyl]-1-propanon [German] [ACD/IUPAC Name]
3-(Dimethylamino)-1-[4-(4-propylcyclohexyl)phenyl]-1-propanone [ACD/IUPAC Name]
3-(Diméthylamino)-1-[4-(4-propylcyclohexyl)phényl]-1-propanone [French] [ACD/IUPAC Name]
3-Dimethylamino-1-[4-(4-propyl-cyclohexyl)-phenyl]-propan-1-one

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

BAS 00396058 [DBID]
EU-0066781 [DBID]
TimTec1_005210 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 426.2±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.1±3.0 kJ/mol
Flash Point: 147.8±16.2 °C
Index of Refraction: 1.511
Molar Refractivity: 93.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.82
ACD/LogD (pH 5.5): 2.29
ACD/BCF (pH 5.5): 6.74
ACD/KOC (pH 5.5): 21.35
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 236.69
ACD/KOC (pH 7.4): 749.44
Polar Surface Area: 20 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 36.2±3.0 dyne/cm
Molar Volume: 313.0±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) =  5.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-006  (Modified Grain method)
    Subcooled liquid VP: 1.95E-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):  2.074
       log Kow used: 5.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.9914 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.03E-008  atm-m3/mole
   Group Method:   1.41E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.366E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.59  (KowWin est)
  Log Kaw used:  -5.907  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.497
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4603
   Biowin2 (Non-Linear Model)     :   0.0332
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1808  (months      )
   Biowin4 (Primary Survey Model) :   3.0340  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1615
   Biowin6 (MITI Non-Linear Model):   0.0548
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6691
 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):  0.0026 Pa (1.95E-005 mm Hg)
  Log Koa (Koawin est  ): 11.497
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00115 
       Octanol/air (Koa) model:  0.0771 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.04 
       Mackay model           :  0.0845 
       Octanol/air (Koa) model:  0.86 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.4108 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.049 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0623 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.34E+004
      Log Koc:  4.637 

 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 = 2.762 (BCF = 578.6)
       log Kow used: 5.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  7.21E+004  hours   (3004 days)
    Half-Life from Model Lake : 7.867E+005  hours   (3.278E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              89.31  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.56  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       0.0185          2.1          1000       
   Water     4.39            1.44e+003    1000       
   Soil      51              2.88e+003    1000       
   Sediment  44.5            1.3e+004     0          
     Persistence Time: 3.53e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement