ChemSpider 2D Image | Dopexamine | C22H32N2O2

Dopexamine

  • Molecular FormulaC22H32N2O2
  • Average mass356.502 Da
  • Monoisotopic mass356.246368 Da
  • ChemSpider ID50102

More details:



Featured data source



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

1,2-Benzenediol, 4-[2-[[6-[(2-phenylethyl)amino]hexyl]amino]ethyl]- [ACD/Index Name]
4-[2-({6-[(2-Phenylethyl)amino]hexyl}amino)ethyl]-1,2-benzenediol [ACD/IUPAC Name]
4-[2-({6-[(2-Phényléthyl)amino]hexyl}amino)éthyl]-1,2-benzènediol [French] [ACD/IUPAC Name]
4-[2-({6-[(2-Phenylethyl)amino]hexyl}amino)ethyl]-1,2-benzoldiol [German] [ACD/IUPAC Name]
4-[2-({6-[(2-Phenylethyl)amino]hexyl}amino)ethyl]benzene-1,2-diol
4-[2-[[6-(Phenethylamino)hexyl]amino]ethyl]pyrocatechol
4-[2-[[6-[(2-Phenylethyl)amino]hexyl]amino]ethyl]-1,2-benzenediol
5455
86197-47-9 [RN]
Dopexamina [Spanish] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

398E7Z7JB5 [DBID]
D03891 [DBID]
FPL 60278 [DBID]
FPL-60278 [DBID]
UNII:398E7Z7JB5 [DBID]
UNII-398E7Z7JB5 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 546.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 85.7±3.0 kJ/mol
Flash Point: 115.1±20.7 °C
Index of Refraction: 1.571
Molar Refractivity: 108.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 3.22
ACD/LogD (pH 5.5): -0.50
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.47
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 65 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 46.5±3.0 dyne/cm
Molar Volume: 329.5±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) =  4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.99E-012  (Modified Grain method)
    Subcooled liquid VP: 5.91E-010 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):  49.44
       log Kow used: 4.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  301.64 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 :   1.93E-018  atm-m3/mole
   Group Method:   4.25E-020  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.683E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (KowWin est)
  Log Kaw used:  -16.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.373
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3545
   Biowin2 (Non-Linear Model)     :   0.9929
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4453  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3671  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1962
   Biowin6 (MITI Non-Linear Model):   0.0388
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7712
 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):  7.88E-008 Pa (5.91E-010 mm Hg)
  Log Koa (Koawin est  ): 20.373
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  38.1 
       Octanol/air (Koa) model:  5.79E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 238.8222 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.537 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.093E+006
      Log Koc:  6.908 

 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 = 1.588 (BCF = 38.72)
       log Kow used: 4.27 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-020 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.601E+016  hours   (1.084E+015 days)
    Half-Life from Model Lake : 2.838E+017  hours   (1.182E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              43.65  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.22  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       6.31e-010       1.07         1000       
   Water     10.5            900          1000       
   Soil      84.8            1.8e+003     1000       
   Sediment  4.65            8.1e+003     0          
     Persistence Time: 1.93e+003 hr




                    

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