ChemSpider 2D Image | Halostachine | C9H13NO

Halostachine

  • Molecular FormulaC9H13NO
  • Average mass151.206 Da
  • Monoisotopic mass151.099716 Da
  • ChemSpider ID889

More details:

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

(±)-halostachine
1-Hydroxy-1-phenyl-2-methylaminoethane
2-(Methylamino)-1-phenylethanol [ACD/IUPAC Name]
2-(Methylamino)-1-phenylethanol [German] [ACD/IUPAC Name]
2-(Méthylamino)-1-phényléthanol [French] [ACD/IUPAC Name]
229-525-5 [EINECS]
2-Methylamino-1-phenylethanol
6589-55-5 [RN]
Benzenemethanol, α-[(methylamino)methyl]-
Benzenemethanol, α-[(methylamino)methyl]- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00004506 [DBID]
U7B63FX8CH [DBID]
UNII:U7B63FX8CH [DBID]
209848_ALDRICH [DBID]
6589-55-5 , 68579-60-2 [DBID]
AIH8FLV35K [DBID]
bmse000396 [DBID]
BRN 1072841 [DBID]
C03711 [DBID]
CHEBI:16913 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 244.1±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.8±3.0 kJ/mol
Flash Point: 96.3±8.7 °C
Index of Refraction: 1.537
Molar Refractivity: 45.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.71
ACD/LogD (pH 5.5): -1.99
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.91
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 32 Å2
Polarizability: 18.1±0.5 10-24cm3
Surface Tension: 40.1±3.0 dyne/cm
Molar Volume: 145.8±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) =  0.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  259.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00117  (Modified Grain method)
    MP  (exp database):  44 deg C
    Subcooled liquid VP: 0.00174 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):  4.53e+005
       log Kow used: 0.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.7298e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.52E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.139E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.27  (KowWin est)
  Log Kaw used:  -8.574  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.844
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1162
   Biowin2 (Non-Linear Model)     :   0.9925
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0714  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8072  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5379
   Biowin6 (MITI Non-Linear Model):   0.5479
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8667
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.232 Pa (0.00174 mm Hg)
  Log Koa (Koawin est  ): 8.844
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E-005 
       Octanol/air (Koa) model:  0.000171 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000467 
       Mackay model           :  0.00103 
       Octanol/air (Koa) model:  0.0135 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.0665 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.457 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00075 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  49.72
      Log Koc:  1.697 

 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: 0.27 (estimated)

 Volatilization from Water:
    Henry LC:  6.52E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.104E+007  hours   (4.601E+005 days)
    Half-Life from Model Lake : 1.205E+008  hours   (5.019E+006 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       0.00151         2.92         1000       
   Water     38.1            360          1000       
   Soil      61.9            720          1000       
   Sediment  0.0708          3.24e+003    0          
     Persistence Time: 584 hr

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