ChemSpider 2D Image | (R)-naftopidil | C24H28N2O3

(R)-naftopidil

  • Molecular FormulaC24H28N2O3
  • Average mass392.491 Da
  • Monoisotopic mass392.209991 Da
  • ChemSpider ID5036247

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-1-[4-(2-Methoxyphenyl)-1-piperazinyl]-3-(1-naphthyloxy)-2-propanol [German] [ACD/IUPAC Name]
(2R)-1-[4-(2-Methoxyphenyl)-1-piperazinyl]-3-(1-naphthyloxy)-2-propanol [ACD/IUPAC Name]
(2R)-1-[4-(2-Méthoxyphényl)-1-pipérazinyl]-3-(1-naphtyloxy)-2-propanol [French] [ACD/IUPAC Name]
(R)-naftopidil
127931-15-1 [RN]
1-Piperazineethanol, 4-(2-methoxyphenyl)-α-[(1-naphthalenyloxy)methyl]-, (αR)- [ACD/Index Name]
(2R)-1-[4-(2-methoxyphenyl)-1-piperazinyl]-3-(1-naphthyloxy)propan-2-ol
(2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-naphthyloxy)propan-2-ol
(2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-naphthalen-1-yloxypropan-2-ol
(2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-naphthalen-1-yloxy-propan-2-ol
More...

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

PG1LF4426M [DBID]
Lopac-N-158 [DBID]
NCGC00015718-01 [DBID]
NCGC00016882-01 [DBID]
NCGC00024672-01 [DBID]
Tocris-0597 [DBID]
UNII:PG1LF4426M [DBID]
UNII-PG1LF4426M [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 602.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 94.3±3.0 kJ/mol
Flash Point: 318.3±31.5 °C
Index of Refraction: 1.619
Molar Refractivity: 116.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.81
ACD/LogD (pH 5.5): 2.76
ACD/BCF (pH 5.5): 29.62
ACD/KOC (pH 5.5): 133.16
ACD/LogD (pH 7.4): 4.21
ACD/BCF (pH 7.4): 823.78
ACD/KOC (pH 7.4): 3703.57
Polar Surface Area: 45 Å2
Polarizability: 46.1±0.5 10-24cm3
Surface Tension: 49.8±3.0 dyne/cm
Molar Volume: 331.2±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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.01E-013  (Modified Grain method)
    Subcooled liquid VP: 2.8E-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):  24.14
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  65.971 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.00E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.300E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -14.786  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.486
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5727
   Biowin2 (Non-Linear Model)     :   0.1984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8659  (months      )
   Biowin4 (Primary Survey Model) :   2.9891  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1443
   Biowin6 (MITI Non-Linear Model):   0.0221
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5481
 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):  3.73E-009 Pa (2.8E-011 mm Hg)
  Log Koa (Koawin est  ): 18.486
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  804 
       Octanol/air (Koa) model:  7.52E+005 
   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 = 464.4411 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.581 Min
   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    :  9825
      Log Koc:  3.992 

 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 = 1.497 (BCF = 31.42)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  4E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   2.9E+013  hours   (1.208E+012 days)
    Half-Life from Model Lake : 3.163E+014  hours   (1.318E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       8.93e-006       0.553        1000       
   Water     8.88            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.27            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

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