ChemSpider 2D Image | (S)-uh-301 free base | C16H24FNO

(S)-uh-301 free base

  • Molecular FormulaC16H24FNO
  • Average mass265.366 Da
  • Monoisotopic mass265.184204 Da
  • ChemSpider ID108977

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(7S)-7-(Dipropylamino)-4-fluor-5,6,7,8-tetrahydro-1-naphthalinol [German] [ACD/IUPAC Name]
(7S)-7-(Dipropylamino)-4-fluoro-5,6,7,8-tétrahydro-1-naphtalénol [French] [ACD/IUPAC Name]
(7S)-7-(Dipropylamino)-4-fluoro-5,6,7,8-tetrahydro-1-naphthalenol [ACD/IUPAC Name]
(7S)-7-(dipropylamino)-4-fluoro-5,6,7,8-tetrahydronaphthalen-1-ol
(S)-7-(Dipropylamino)-4-fluoro-5,6,7,8-tetrahydronaphthalen-1-ol
(S)-uh-301 free base
127126-21-0 [RN]
1-Naphthalenol, 7-(dipropylamino)-4-fluoro-5,6,7,8-tetrahydro-, (7S)- [ACD/Index Name]
(-)-UH 301
(-)-UH 301|(S)-UH301|UH301
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1G916IMD7L [DBID]
Lopac-U-108 [DBID]
Lopac-U-109 [DBID]
NCGC00016070-01 [DBID]
NCGC00016070-02 [DBID]
nchembio873-comp64 [DBID]
UH 301 [DBID]
UH-301 [DBID]
UNII:1G916IMD7L [DBID]
UNII-1G916IMD7L [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 382.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.5±3.0 kJ/mol
Flash Point: 184.8±27.9 °C
Index of Refraction: 1.540
Molar Refractivity: 76.5±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.56
ACD/LogD (pH 5.5): 1.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.56
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 20.28
ACD/KOC (pH 7.4): 106.76
Polar Surface Area: 23 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 41.8±5.0 dyne/cm
Molar Volume: 243.7±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) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  349.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.32E-006  (Modified Grain method)
    Subcooled liquid VP: 3.73E-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):  97.39
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  197.18 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.54E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.549E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  -7.409  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.959
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1689
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8577  (months      )
   Biowin4 (Primary Survey Model) :   3.0930  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0551
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7282
 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):  0.00497 Pa (3.73E-005 mm Hg)
  Log Koa (Koawin est  ): 11.959
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000603 
       Octanol/air (Koa) model:  0.223 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0213 
       Mackay model           :  0.046 
       Octanol/air (Koa) model:  0.947 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 155.2016 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.827 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0337 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.336E+005
      Log Koc:  5.126 

 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 = 2.805 (BCF = 638.3)
       log Kow used: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  9.54E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.998E+005  hours   (4.166E+004 days)
    Half-Life from Model Lake : 1.091E+007  hours   (4.544E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              58.63  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.09  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       0.00387         1.65         1000       
   Water     7.94            1.44e+003    1000       
   Soil      83.3            2.88e+003    1000       
   Sediment  8.8             1.3e+004     0          
     Persistence Time: 2.93e+003 hr

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