ChemSpider 2D Image | 4-[(1R)-2-Amino-1-hydroxyethyl]-5-chloro-1,2-benzenediol | C8H10ClNO3

4-[(1R)-2-Amino-1-hydroxyethyl]-5-chloro-1,2-benzenediol

  • Molecular FormulaC8H10ClNO3
  • Average mass203.623 Da
  • Monoisotopic mass203.034927 Da
  • ChemSpider ID113510

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1,2-Benzenediol, 4-(2-amino-1-hydroxyethyl)-5-chloro-, (R)-
1,2-Benzenediol, 4-[(1R)-2-amino-1-hydroxyethyl]-5-chloro- [ACD/Index Name]
4-[(1R)-2-Amino-1-hydroxyethyl]-5-chlor-1,2-benzoldiol [German] [ACD/IUPAC Name]
4-[(1R)-2-Amino-1-hydroxyethyl]-5-chloro-1,2-benzenediol [ACD/IUPAC Name]
4-[(1R)-2-Amino-1-hydroxyéthyl]-5-chloro-1,2-benzènediol [French] [ACD/IUPAC Name]
(R)-4-(2-amino-1-hydroxyethyl)-5-chlorobenzene-1,2-diol
1,2-Benzenediol, 4-(2-amino-1-hydroxyethyl)-5-chloro-, (R)- (9CI)
1,2-benzenediol,4-(2-amino-1-hydroxyethyl)-5-chloro-,(r)-
101996-38-7 [RN]
6-Chloronoradrenaline
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 466.0±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.7±3.0 kJ/mol
Flash Point: 235.6±27.3 °C
Index of Refraction: 1.667
Molar Refractivity: 49.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 0.39
ACD/LogD (pH 5.5): -2.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.95
Polar Surface Area: 87 Å2
Polarizability: 19.6±0.5 10-24cm3
Surface Tension: 77.2±3.0 dyne/cm
Molar Volume: 133.0±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) =  -0.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-007  (Modified Grain method)
    Subcooled liquid VP: 2.43E-006 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: -0.52 (estimated)
       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
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.38E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.099E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.52  (KowWin est)
  Log Kaw used:  -17.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.492
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0124
   Biowin2 (Non-Linear Model)     :   0.8954
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8398  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6407  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4915
   Biowin6 (MITI Non-Linear Model):   0.2802
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7735
 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):  0.000324 Pa (2.43E-006 mm Hg)
  Log Koa (Koawin est  ): 16.492
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00926 
       Octanol/air (Koa) model:  7.62E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.251 
       Mackay model           :  0.426 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.8780 E-12 cm3/molecule-sec
      Half-Life =     0.179 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.144 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.338 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  158.9
      Log Koc:  2.201 

 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: -0.52 (estimated)

 Volatilization from Water:
    Henry LC:  2.38E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.51E+015  hours   (1.463E+014 days)
    Half-Life from Model Lake :  3.83E+016  hours   (1.596E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       7.81e-012       4.29         1000       
   Water     38.8            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 580 hr

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