ChemSpider 2D Image | Meluadrine | C12H18ClNO2

Meluadrine

  • Molecular FormulaC12H18ClNO2
  • Average mass243.730 Da
  • Monoisotopic mass243.102600 Da
  • ChemSpider ID2308153

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(-)-(R)-a-((tert-Butylamino)methyl)-2-chloro-4-hydroxybenzyl Alcohol
(-)-(R)-α-((tert-Butyl-amino)methyl)-2-chloro-4-hydroxybenzyl alcohol
134865-33-1 [RN]
3-Chlor-4-{(1R)-1-hydroxy-2-[(2-methyl-2-propanyl)amino]ethyl}phenol [German] [ACD/IUPAC Name]
3-Chloro-4-{(1R)-1-hydroxy-2-[(2-methyl-2-propanyl)amino]ethyl}phenol [ACD/IUPAC Name]
3-Chloro-4-{(1R)-1-hydroxy-2-[(2-méthyl-2-propanyl)amino]éthyl}phénol [French] [ACD/IUPAC Name]
4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-3-chlorophenol
4-[(1R)-2-(tert-Butylamino)-1-hydroxyethyl]-3-chlorphenol
Benzenemethanol, 2-chloro-α-[[(1,1-dimethylethyl)amino]methyl]-4-hydroxy-, (αR)- [ACD/Index Name]
FYC8314117
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

7649 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 392.0±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.7±3.0 kJ/mol
Flash Point: 190.9±26.5 °C
Index of Refraction: 1.557
Molar Refractivity: 66.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.12
ACD/LogD (pH 5.5): -0.73
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.22
Polar Surface Area: 52 Å2
Polarizability: 26.2±0.5 10-24cm3
Surface Tension: 44.8±3.0 dyne/cm
Molar Volume: 205.8±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) =  1.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.21E-007  (Modified Grain method)
    Subcooled liquid VP: 4.44E-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):  2.926e+004
       log Kow used: 1.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.9007e+005 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 :   1.18E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.614E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.79  (KowWin est)
  Log Kaw used:  -12.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.107
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6935
   Biowin2 (Non-Linear Model)     :   0.2583
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4826  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3897  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3850
   Biowin6 (MITI Non-Linear Model):   0.1179
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0244
 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):  0.000592 Pa (4.44E-006 mm Hg)
  Log Koa (Koawin est  ): 14.107
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00507 
       Octanol/air (Koa) model:  31.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.155 
       Mackay model           :  0.288 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.0300 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.156 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.222 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  541.8
      Log Koc:  2.734 

 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 = 0.030 (BCF = 1.071)
       log Kow used: 1.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.746E+010  hours   (3.228E+009 days)
    Half-Life from Model Lake : 8.451E+011  hours   (3.521E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       1.48e-007       2.31         1000       
   Water     27.1            900          1000       
   Soil      72.8            1.8e+003     1000       
   Sediment  0.0842          8.1e+003     0          
     Persistence Time: 1.32e+003 hr

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