ChemSpider 2D Image | 4-(Diheptylamino)-1-(1-naphthyl)-1-butanol | C28H45NO

4-(Diheptylamino)-1-(1-naphthyl)-1-butanol

  • Molecular FormulaC28H45NO
  • Average mass411.663 Da
  • Monoisotopic mass411.350128 Da
  • ChemSpider ID193871

More details:






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

1-Naphthalenemethanol, α-(3-diheptylaminopropyl)-
1-Naphthalenemethanol, α-[3- (diheptylamino)propyl]-
1-Naphthalenemethanol, α-[3-(diheptylamino)propyl]- [ACD/Index Name]
4-(Diheptylamino)-1-(1-naphthyl)-1-butanol [ACD/IUPAC Name]
4-(Diheptylamino)-1-(1-naphthyl)-1-butanol [German] [ACD/IUPAC Name]
4-(Diheptylamino)-1-(1-naphtyl)-1-butanol [French] [ACD/IUPAC Name]
1-Naphthalenemethanol, α-[3-(diheptylamino)propyl]-
4-(diheptylamino)-1-naphthalen-1-ylbutan-1-ol
69745-88-6 [RN]

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

NSC10673 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 543.8±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.5±3.0 kJ/mol
Flash Point: 216.4±24.8 °C
Index of Refraction: 1.537
Molar Refractivity: 133.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 9.33
ACD/LogD (pH 5.5): 5.78
ACD/BCF (pH 5.5): 2661.76
ACD/KOC (pH 5.5): 1307.33
ACD/LogD (pH 7.4): 6.34
ACD/BCF (pH 7.4): 9477.94
ACD/KOC (pH 7.4): 4655.11
Polar Surface Area: 23 Å2
Polarizability: 52.7±0.5 10-24cm3
Surface Tension: 39.1±3.0 dyne/cm
Molar Volume: 426.0±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) =  8.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-012  (Modified Grain method)
    Subcooled liquid VP: 9.07E-011 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):  0.0008883
       log Kow used: 8.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0004106 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.38E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.135E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.75  (KowWin est)
  Log Kaw used:  -7.520  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.270
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7219
   Biowin2 (Non-Linear Model)     :   0.4366
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7913  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6334  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3535
   Biowin6 (MITI Non-Linear Model):   0.1666
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1457
 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):  1.21E-008 Pa (9.07E-011 mm Hg)
  Log Koa (Koawin est  ): 16.270
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  248 
       Octanol/air (Koa) model:  4.57E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 174.5517 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.735 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.787E+006
      Log Koc:  6.578 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 8.75 (estimated)

 Volatilization from Water:
    Henry LC:  7.38E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.61E+006  hours   (6.707E+004 days)
    Half-Life from Model Lake : 1.756E+007  hours   (7.317E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0517          1.47         1000       
   Water     3.71            360          1000       
   Soil      28.9            720          1000       
   Sediment  67.3            3.24e+003    0          
     Persistence Time: 1.26e+003 hr




                    

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