ChemSpider 2D Image | 1-{3-[(3,3-Dimethylbutyl)(diphenylmethyl)amino]propyl}-1,2,3,4-tetrahydro-1,4-naphthalenediol | C32H41NO2

1-{3-[(3,3-Dimethylbutyl)(diphenylmethyl)amino]propyl}-1,2,3,4-tetrahydro-1,4-naphthalenediol

  • Molecular FormulaC32H41NO2
  • Average mass471.673 Da
  • Monoisotopic mass471.313721 Da
  • ChemSpider ID4475805

More details:

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

1,4-Naphthalenediol, 1-[3-[(3,3-dimethylbutyl)(diphenylmethyl)amino]propyl]-1,2,3,4-tetrahydro- [ACD/Index Name]
1-{3-[(3,3-Diméthylbutyl)(diphénylméthyl)amino]propyl}-1,2,3,4-tétrahydro-1,4-naphtalènediol [French] [ACD/IUPAC Name]
1-{3-[(3,3-Dimethylbutyl)(diphenylmethyl)amino]propyl}-1,2,3,4-tetrahydro-1,4-naphthalenediol [ACD/IUPAC Name]
1-{3-[(3,3-Dimethylbutyl)(diphenylmethyl)amino]propyl}-1,2,3,4-tetrahydro-1,4-naphthalindiol [German] [ACD/IUPAC Name]
N-(1',4'-Dihydroxy-1',2',3',4'-tetrahydronaphthyl)-propyl-N-diphenylmethyl-N-3,3-dimethylbutylamine

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

Density: 1.1±0.1 g/cm3
Boiling Point: 598.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 93.8±3.0 kJ/mol
Flash Point: 281.4±28.8 °C
Index of Refraction: 1.590
Molar Refractivity: 145.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.89
ACD/LogD (pH 5.5): 3.93
ACD/BCF (pH 5.5): 171.99
ACD/KOC (pH 5.5): 330.82
ACD/LogD (pH 7.4): 5.62
ACD/BCF (pH 7.4): 8312.45
ACD/KOC (pH 7.4): 15988.64
Polar Surface Area: 44 Å2
Polarizability: 57.5±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 430.1±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) =  7.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.19E-016  (Modified Grain method)
    Subcooled liquid VP: 1.94E-013 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):  0.003468
       log Kow used: 7.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.005075 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 :   2.13E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.287E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.62  (KowWin est)
  Log Kaw used:  -11.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.680
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3648
   Biowin2 (Non-Linear Model)     :   0.0095
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6818  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7116  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0963
   Biowin6 (MITI Non-Linear Model):   0.0053
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9567
 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):  2.59E-011 Pa (1.94E-013 mm Hg)
  Log Koa (Koawin est  ): 18.680
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.16E+005 
       Octanol/air (Koa) model:  1.17E+006 
   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 = 142.3152 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.902 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    :  1.342E+006
      Log Koc:  6.128 

 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 = 3.967 (BCF = 9263)
       log Kow used: 7.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.97E+009  hours   (2.487E+008 days)
    Half-Life from Model Lake : 6.513E+010  hours   (2.714E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  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       0.0072          1.8          1000       
   Water     0.758           4.32e+003    1000       
   Soil      40.7            8.64e+003    1000       
   Sediment  58.5            3.89e+004    0          
     Persistence Time: 1.09e+004 hr

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