ChemSpider 2D Image | 5-((1-Phenylcyclohexyl)amino)pentanal | C17H25NO

5-((1-Phenylcyclohexyl)amino)pentanal

  • Molecular FormulaC17H25NO
  • Average mass259.387 Da
  • Monoisotopic mass259.193604 Da
  • ChemSpider ID116404

More details:






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

5-((1-Phenylcyclohexyl)amino)pentanal
5-[(1-Phenylcyclohexyl)amino]pentanal [ACD/IUPAC Name]
5-[(1-Phenylcyclohexyl)amino]pentanal [German] [ACD/IUPAC Name]
5-[(1-Phénylcyclohexyl)amino]pentanal [French] [ACD/IUPAC Name]
Pentanal, 5-((1-phenylcyclohexyl)amino)-
Pentanal, 5-[(1-phenylcyclohexyl)amino]- [ACD/Index Name]
5-(1-Phenylcyclohexylamine valeraldehyde)
77160-81-7 [RN]

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

NSC 88937 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 395.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.5±3.0 kJ/mol
Flash Point: 132.8±26.1 °C
Index of Refraction: 1.532
Molar Refractivity: 79.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.74
ACD/LogD (pH 5.5): 0.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.70
ACD/LogD (pH 7.4): 1.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.74
Polar Surface Area: 29 Å2
Polarizability: 31.6±0.5 10-24cm3
Surface Tension: 40.5±5.0 dyne/cm
Molar Volume: 257.0±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) =  4.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  364.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.96E-006  (Modified Grain method)
    Subcooled liquid VP: 6.03E-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):  50.91
       log Kow used: 4.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  202.44 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.26E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.666E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.24  (KowWin est)
  Log Kaw used:  -6.667  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.907
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0067
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4826  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5649  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7901
   Biowin6 (MITI Non-Linear Model):   0.8016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0466
 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):  0.00804 Pa (6.03E-005 mm Hg)
  Log Koa (Koawin est  ): 10.907
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000373 
       Octanol/air (Koa) model:  0.0198 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0133 
       Mackay model           :  0.029 
       Octanol/air (Koa) model:  0.613 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.5600 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.140 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0211 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2891
      Log Koc:  3.461 

 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 = 2.566 (BCF = 368.5)
       log Kow used: 4.24 (estimated)

 Volatilization from Water:
    Henry LC:  5.26E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.793E+005  hours   (7470 days)
    Half-Life from Model Lake : 1.956E+006  hours   (8.149E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              42.05  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.63  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       0.0268          2.28         1000       
   Water     12.2            900          1000       
   Soil      82.7            1.8e+003     1000       
   Sediment  5.05            8.1e+003     0          
     Persistence Time: 1.6e+003 hr




                    

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