ChemSpider 2D Image | butidrine | C16H25NO

butidrine

  • Molecular FormulaC16H25NO
  • Average mass247.376 Da
  • Monoisotopic mass247.193619 Da
  • ChemSpider ID14445

More details:






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

(RS)-2-(sec-Butylamino)-1-(5,6,7,8-tetrahydro-2-naphthyl)ethanol
2-(butan-2-ylamino)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanol
2-(sec-Butylamino)-1-(5,6,7,8-tétrahydro-2-naphtalényl)éthanol [French] [ACD/IUPAC Name]
2-(sec-Butylamino)-1-(5,6,7,8-tetrahydro-2-naphthalenyl)ethanol [ACD/IUPAC Name]
2-(sec-Butylamino)-1-(5,6,7,8-tetrahydro-2-naphthalinyl)ethanol [German] [ACD/IUPAC Name]
2052
2-Naphthalenemethanol, 5,6,7,8-tetrahydro-α-[[(1-methylpropyl)amino]methyl]- [ACD/Index Name]
2-Naphthalenemethanol, α-((sec-butylamino)methyl)-5,6,7,8-tetrahydro-, (S,S)-
7433-10-5 [RN]
a-[(sec-Butylamino)methyl]-5,6,7,8-tetrahydro-2-naphthalenemethanol
More...

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

CO 405 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 385.3±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.9±3.0 kJ/mol
Flash Point: 104.5±9.3 °C
Index of Refraction: 1.541
Molar Refractivity: 76.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.80
ACD/LogD (pH 5.5): 0.47
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.75
ACD/LogD (pH 7.4): 1.47
ACD/BCF (pH 7.4): 2.50
ACD/KOC (pH 7.4): 17.63
Polar Surface Area: 32 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 40.0±3.0 dyne/cm
Molar Volume: 242.6±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) =  3.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.49E-007  (Modified Grain method)
    Subcooled liquid VP: 4.6E-006 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):  170.5
       log Kow used: 3.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1244.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.78E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.239E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.71  (KowWin est)
  Log Kaw used:  -6.811  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.521
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9423
   Biowin2 (Non-Linear Model)     :   0.8486
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8369  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6636  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2664
   Biowin6 (MITI Non-Linear Model):   0.1028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0066
 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):  0.000613 Pa (4.6E-006 mm Hg)
  Log Koa (Koawin est  ): 10.521
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00489 
       Octanol/air (Koa) model:  0.00815 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.15 
       Mackay model           :  0.281 
       Octanol/air (Koa) model:  0.395 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 327.7245 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.499 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.658750 E-17 cm3/molecule-sec
      Half-Life =     0.091 Days (at 7E11 mol/cm3)
      Half-Life =      2.173 Hrs
   Fraction sorbed to airborne particulates (phi): 0.216 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1845
      Log Koc:  3.266 

 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 = 2.153 (BCF = 142.3)
       log Kow used: 3.71 (estimated)

 Volatilization from Water:
    Henry LC:  3.78E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.436E+005  hours   (1.015E+004 days)
    Half-Life from Model Lake : 2.658E+006  hours   (1.107E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              18.76  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.53  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       0.0333          0.576        1000       
   Water     20.7            360          1000       
   Soil      77.8            720          1000       
   Sediment  1.42            3.24e+003    0          
     Persistence Time: 567 hr




                    

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