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ChemSpider 2D Image | Nipradilol | C15H22N2O6

Nipradilol

  • Molecular FormulaC15H22N2O6
  • Average mass326.345 Da
  • Monoisotopic mass326.147797 Da
  • ChemSpider ID65005

More details:



Featured data source



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

2H-1-Benzopyran-3-ol, 3,4-dihydro-8-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]-, 3-nitrate [ACD/Index Name]
3,4-Dihydro-8-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]-2H-1-benzopyran-3-ol 3-Nitrate
5348
8-[2-Hydroxy-3-(isopropylamino)propoxy]-3,4-dihydro-2H-chromen-3-yl nitrate [ACD/IUPAC Name]
8-[2-Hydroxy-3-(isopropylamino)propoxy]-3,4-dihydro-2H-chromen-3-ylnitrat [German] [ACD/IUPAC Name]
8-[2-Hydroxy-3-(isopropylamino)propoxy]-3-chromanol 3-Nitrate
8-[2-hydroxy-3-(propan-2-ylamino)propoxy]-3,4-dihydro-2H-chromen-3-yl nitrate
81486-22-8 [RN]
FVM336I71Y
Nipradilol [INN] [JAN] [Wiki]
More...

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

BRN 3566879 [DBID]
CCRIS 2515 [DBID]
D01691 [DBID]
K 351 [DBID]
K-351 [DBID]
KT-210 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 500.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.9±3.0 kJ/mol
Flash Point: 256.2±28.7 °C
Index of Refraction: 1.561
Molar Refractivity: 82.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.97
ACD/LogD (pH 5.5): -0.78
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.11
Polar Surface Area: 106 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 53.3±5.0 dyne/cm
Molar Volume: 255.4±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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85E-009  (Modified Grain method)
    Subcooled liquid VP: 4.18E-008 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):  990.6
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2519 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.41E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.019E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -13.464  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.744
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2232
   Biowin2 (Non-Linear Model)     :   0.9966
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4713  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6353  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3256
   Biowin6 (MITI Non-Linear Model):   0.0766
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5747
 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):  5.57E-006 Pa (4.18E-008 mm Hg)
  Log Koa (Koawin est  ): 15.744
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.538 
       Octanol/air (Koa) model:  1.36E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.951 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 157.7224 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.814 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.964 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  448.7
      Log Koc:  2.652 

 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 = 0.405 (BCF = 2.538)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  8.41E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.258E+012  hours   (5.24E+010 days)
    Half-Life from Model Lake : 1.372E+013  hours   (5.717E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.60  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.51  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       1.84e-007       1.63         1000       
   Water     18.6            900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 1.56e+003 hr




                    

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