ChemSpider 2D Image | MFCD00223843 | C21H35NO4

MFCD00223843

  • Molecular FormulaC21H35NO4
  • Average mass365.507 Da
  • Monoisotopic mass365.256622 Da
  • ChemSpider ID2325552

More details:

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

1-(4-(2-HYDROXY-3-ISOPROPYLAMINO-PROPOXY)-3-PENTYLOXYMETHYL-PHENYL)-PROPAN-1-ONE
1-{4-[2-Hydroxy-3-(isopropylamino)propoxy]-3-[(pentyloxy)methyl]phenyl}-1-propanon [German] [ACD/IUPAC Name]
1-{4-[2-Hydroxy-3-(isopropylamino)propoxy]-3-[(pentyloxy)methyl]phenyl}-1-propanone [ACD/IUPAC Name]
1-{4-[2-Hydroxy-3-(isopropylamino)propoxy]-3-[(pentyloxy)méthyl]phényl}-1-propanone [French] [ACD/IUPAC Name]
1-Propanone, 1-[4-[2-hydroxy-3-[(1-methylethyl)amino]propoxy]-3-[(pentyloxy)methyl]phenyl]- [ACD/Index Name]
MFCD00223843

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

Density: 1.0±0.1 g/cm3
Boiling Point: 504.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.5±3.0 kJ/mol
Flash Point: 259.0±30.1 °C
Index of Refraction: 1.505
Molar Refractivity: 105.6±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 0
ACD/LogP: 3.96
ACD/LogD (pH 5.5): 0.96
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.24
ACD/LogD (pH 7.4): 1.98
ACD/BCF (pH 7.4): 6.23
ACD/KOC (pH 7.4): 34.45
Polar Surface Area: 68 Å2
Polarizability: 41.9±0.5 10-24cm3
Surface Tension: 37.7±3.0 dyne/cm
Molar Volume: 356.3±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-010  (Modified Grain method)
    Subcooled liquid VP: 4.39E-009 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):  71.48
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1372.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.93E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.603E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -13.489  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.829
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7859
   Biowin2 (Non-Linear Model)     :   0.5636
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7849  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8073  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3488
   Biowin6 (MITI Non-Linear Model):   0.1055
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4044
 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):  5.85E-007 Pa (4.39E-009 mm Hg)
  Log Koa (Koawin est  ): 16.829
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.13 
       Octanol/air (Koa) model:  1.66E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 154.0496 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.833 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  215.1
      Log Koc:  2.333 

 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 = 0.381 (BCF = 2.406)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  7.93E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.412E+012  hours   (5.881E+010 days)
    Half-Life from Model Lake :  1.54E+013  hours   (6.416E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               9.87  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.72  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       3.39e-006       1.67         1000       
   Water     16.3            360          1000       
   Soil      83.2            720          1000       
   Sediment  0.525           3.24e+003    0          
     Persistence Time: 782 hr

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