ChemSpider 2D Image | Methadrene | C10H15NO3

Methadrene

  • Molecular FormulaC10H15NO3
  • Average mass197.231 Da
  • Monoisotopic mass197.105194 Da
  • ChemSpider ID10666

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

1,2-Benzenediol, 4-[2- (dimethylamino)-1-hydroxyethyl]-
1,2-Benzenediol, 4-[2-(dimethylamino)-1-hydroxyethyl]- [ACD/Index Name]
209-078-2 [EINECS]
3,4-Dihydroxy-α-(dimethylaminomethyl)benzyl alcohol
4-[2-(Dimethylamino)-1-hydroxyethyl]-1,2-benzenediol [ACD/IUPAC Name]
4-[2-(Diméthylamino)-1-hydroxyéthyl]-1,2-benzènediol [French] [ACD/IUPAC Name]
4-[2-(Dimethylamino)-1-hydroxyethyl]-1,2-benzoldiol [German] [ACD/IUPAC Name]
4-[2-(Dimethylamino)-1-hydroxyethyl]benzene-1,2-diol
554-99-4 [RN]
6032-14-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 2320 [DBID]
NSC 169812 [DBID]
NSC 4956 [DBID]
NSC169812 [DBID]
NSC4956 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 393.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.8±3.0 kJ/mol
Flash Point: 227.0±26.5 °C
Index of Refraction: 1.602
Molar Refractivity: 54.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.05
ACD/LogD (pH 5.5): -3.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.37
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.46
Polar Surface Area: 64 Å2
Polarizability: 21.4±0.5 10-24cm3
Surface Tension: 57.8±3.0 dyne/cm
Molar Volume: 157.6±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) =  -0.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  346.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.59E-007  (Modified Grain method)
    MP  (exp database):  149 deg C
    Subcooled liquid VP: 6.54E-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: -0.48 (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 :   1.55E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.317E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.48  (KowWin est)
  Log Kaw used:  -16.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.718
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8387
   Biowin2 (Non-Linear Model)     :   0.7151
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7812  (weeks       )
   Biowin4 (Primary Survey Model) :   3.4840  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3953
   Biowin6 (MITI Non-Linear Model):   0.2818
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3309
 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):  0.000872 Pa (6.54E-006 mm Hg)
  Log Koa (Koawin est  ): 15.718
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00344 
       Octanol/air (Koa) model:  1.28E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.111 
       Mackay model           :  0.216 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.4180 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.901 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.163 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  154.6
      Log Koc:  2.189 

 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: -0.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.305E+014  hours   (2.21E+013 days)
    Half-Life from Model Lake : 5.787E+015  hours   (2.411E+014 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       4.64e-011       1.8          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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