ChemSpider 2D Image | 4-[(2R)-2-Amino(2-~2~H_1_)ethyl]-1,2-benzenediol | C8H10DNO2

4-[(2R)-2-Amino(2-2H1)ethyl]-1,2-benzenediol

  • Molecular FormulaC8H10DNO2
  • Average mass154.185 Da
  • Monoisotopic mass154.085251 Da
  • ChemSpider ID10166327
  • Non-standard isotope - Non-standard isotope


More details:






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

1,2-Benzenediol, 4-[(2R)-2-aminoethyl-2-d]- [ACD/Index Name]
4-[(2R)-2-Amino(2-2H1)ethyl]-1,2-benzenediol [ACD/IUPAC Name]
4-[(2R)-2-Amino(2-2H1)éthyl]-1,2-benzènediol [French] [ACD/IUPAC Name]
4-[(2R)-2-Amino(2-2H1)ethyl]-1,2-benzoldiol [German] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 337.7±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.4±3.0 kJ/mol
Flash Point: 158.0±23.7 °C
Index of Refraction: 1.619
Molar Refractivity: 43.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.12
ACD/LogD (pH 5.5): -2.99
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 66 Å2
Polarizability: 17.1±0.5 10-24cm3
Surface Tension: 60.8±3.0 dyne/cm
Molar Volume: 122.8±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) =  0.38
    Log Kow (Exper. database match) =  -0.98
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  306.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.49E-006  (Modified Grain method)
    MP  (exp database):  218-220 deg C
    BP  (exp database):  227 @ 23 mm Hg deg C
    Subcooled liquid VP: 0.000171 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):  1e+006
       log Kow used: -0.98 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   8.79E-015  atm-m3/mole
   Group Method:   2.74E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.003E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.98  (exp database)
  Log Kaw used:  -12.444  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.464
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1147
   Biowin2 (Non-Linear Model)     :   0.9871
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9230  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6809  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4365
   Biowin6 (MITI Non-Linear Model):   0.3684
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7927
 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):  0.0228 Pa (0.000171 mm Hg)
  Log Koa (Koawin est  ): 11.464
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000132 
       Octanol/air (Koa) model:  0.0714 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00473 
       Mackay model           :  0.0104 
       Octanol/air (Koa) model:  0.851 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.1240 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.424 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00757 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1921
      Log Koc:  3.284 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.98 (expkow database)

 Volatilization from Water:
    Henry LC:  2.74E-015 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.645E+011  hours   (1.102E+010 days)
    Half-Life from Model Lake : 2.885E+012  hours   (1.202E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       7.03e-008       2.85         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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