ChemSpider 2D Image | Dalbraminol | C17H26N4O2

Dalbraminol

  • Molecular FormulaC17H26N4O2
  • Average mass318.414 Da
  • Monoisotopic mass318.205566 Da
  • ChemSpider ID178459

More details:






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

(- )-1-Phenoxy-3-((2-((1,3,5-trimethylpyrazol-4-yl)amino)ethyl)amino)-2-propanol.
1-Phenoxy-3-((2-((1,3,5-trimethyl-1H-pyrazol-4-yl)amino)ethyl)amino)-2-propanol
1-Phenoxy-3-({2-[(1,3,5-trimethyl-1H-pyrazol-4-yl)amino]ethyl}amino)-2-propanol [ACD/IUPAC Name]
1-Phenoxy-3-({2-[(1,3,5-trimethyl-1H-pyrazol-4-yl)amino]ethyl}amino)-2-propanol [German] [ACD/IUPAC Name]
1-Phénoxy-3-({2-[(1,3,5-triméthyl-1H-pyrazol-4-yl)amino]éthyl}amino)-2-propanol [French] [ACD/IUPAC Name]
2-Propanol, 1-phenoxy-3-[[2-[(1,3,5-trimethyl-1H-pyrazol-4-yl)amino]ethyl]amino]- [ACD/Index Name]
81528-80-5 [RN]
Dalbraminol [INN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 541.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.2±3.0 kJ/mol
Flash Point: 281.3±30.1 °C
Index of Refraction: 1.572
Molar Refractivity: 90.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.67
ACD/LogD (pH 5.5): -1.09
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): 9.64
Polar Surface Area: 71 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 41.0±7.0 dyne/cm
Molar Volume: 275.3±7.0 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) =  1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-010  (Modified Grain method)
    Subcooled liquid VP: 7.11E-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):  5083
       log Kow used: 1.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  82569 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.22E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.146E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (KowWin est)
  Log Kaw used:  -15.595  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.095
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0441
   Biowin2 (Non-Linear Model)     :   0.9822
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3591  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3976  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2682
   Biowin6 (MITI Non-Linear Model):   0.0475
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0976
 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):  9.48E-007 Pa (7.11E-009 mm Hg)
  Log Koa (Koawin est  ): 17.095
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.16 
       Octanol/air (Koa) model:  3.05E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 170.3845 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.753 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  171.9
      Log Koc:  2.235 

 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 = -0.193 (BCF = 0.6406)
       log Kow used: 1.50 (estimated)

 Volatilization from Water:
    Henry LC:  6.22E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.68E+014  hours   (6.999E+012 days)
    Half-Life from Model Lake : 1.832E+015  hours   (7.635E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       1.13e-008       1.51         1000       
   Water     32.9            900          1000       
   Soil      67              1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.19e+003 hr




                    

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