ChemSpider 2D Image | dimethyldopamine | C10H15NO2


  • Molecular FormulaC10H15NO2
  • Average mass181.232 Da
  • Monoisotopic mass181.110275 Da
  • ChemSpider ID134342

More details:

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

1,2-Benzenediol, 4-(2-(dimethylamino)ethyl)-
1,2-Benzenediol, 4-[2-(dimethylamino)ethyl]- [ACD/Index Name]
4-[2-(Dimethylamino)ethyl]-1,2-benzenediol [ACD/IUPAC Name]
4-[2-(Diméthylamino)éthyl]-1,2-benzènediol [French] [ACD/IUPAC Name]
4-[2-(Dimethylamino)ethyl]-1,2-benzoldiol [German] [ACD/IUPAC Name]
13075-91-7 [RN]
21581-37-3 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 322.8±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.7±3.0 kJ/mol
Flash Point: 167.0±23.8 °C
Index of Refraction: 1.573
Molar Refractivity: 52.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.80
ACD/LogD (pH 5.5): -1.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.48
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.12
Polar Surface Area: 44 Å2
Polarizability: 20.8±0.5 10-24cm3
Surface Tension: 47.8±3.0 dyne/cm
Molar Volume: 159.4±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) =  1.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  310.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.2E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000129 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):  2.644e+005
       log Kow used: 1.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.6424e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.24E-014  atm-m3/mole
   Group Method:   4.88E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.984E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.05  (KowWin est)
  Log Kaw used:  -11.761  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.811
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7423
   Biowin2 (Non-Linear Model)     :   0.6472
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5818  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3091  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2358
   Biowin6 (MITI Non-Linear Model):   0.1341
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6186
 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):  0.0172 Pa (0.000129 mm Hg)
  Log Koa (Koawin est  ): 12.811
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000174 
       Octanol/air (Koa) model:  1.59 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00626 
       Mackay model           :  0.0138 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.6536 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.932 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.01 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3092
      Log Koc:  3.490 

 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 = 0.112 (BCF = 1.294)
       log Kow used: 1.05 (estimated)

 Volatilization from Water:
    Henry LC:  4.88E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.615E+010  hours   (6.73E+008 days)
    Half-Life from Model Lake : 1.762E+011  hours   (7.342E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       6.3e-007        1.86         1000       
   Water     40.1            900          1000       
   Soil      59.9            1.8e+003     1000       
   Sediment  0.0855          8.1e+003     0          
     Persistence Time: 1.06e+003 hr


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