ChemSpider 2D Image | 3-((1-Methylhydrazino)methyl)phenol | C8H12N2O

3-((1-Methylhydrazino)methyl)phenol

  • Molecular FormulaC8H12N2O
  • Average mass152.194 Da
  • Monoisotopic mass152.094955 Da
  • ChemSpider ID144351

More details:

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

3-((1-Methylhydrazino)methyl)phenol
3-[(1-Methylhydrazino)methyl]phenol [ACD/IUPAC Name]
3-[(1-Methylhydrazino)methyl]phenol [German] [ACD/IUPAC Name]
3-[(1-Méthylhydrazino)méthyl]phénol [French] [ACD/IUPAC Name]
3-[(1-Methylhydrazinyl)methyl]phenol
555-62-4 [RN]
N-(3-Hydroxybenzyl)-N-Methyl Hydrazine
Phenol, 3-[(1-methylhydrazinyl)methyl]- [ACD/Index Name]
63-39-8 [RN]

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

D1ZI0VRL57 [DBID]
Nsd 1034 [DBID]
Nsd-1034 [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: 324.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.9±3.0 kJ/mol
Flash Point: 150.1±23.2 °C
Index of Refraction: 1.599
Molar Refractivity: 44.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.24
ACD/LogD (pH 5.5): -1.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 19.38
Polar Surface Area: 49 Å2
Polarizability: 17.8±0.5 10-24cm3
Surface Tension: 52.1±3.0 dyne/cm
Molar Volume: 131.6±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) =  0.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  275.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000903  (Modified Grain method)
    Subcooled liquid VP: 0.00271 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):  2.635e+005
       log Kow used: 0.03 (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:
       Hydrazines
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.84E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.863E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.03  (KowWin est)
  Log Kaw used:  -10.622  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.652
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7909
   Biowin2 (Non-Linear Model)     :   0.8527
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9192  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6678  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0718
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4482
 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):  0.361 Pa (0.00271 mm Hg)
  Log Koa (Koawin est  ): 10.652
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.3E-006 
       Octanol/air (Koa) model:  0.011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0003 
       Mackay model           :  0.000664 
       Octanol/air (Koa) model:  0.468 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.9043 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.382 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000482 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1350
      Log Koc:  3.130 

 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: 0.03 (estimated)

 Volatilization from Water:
    Henry LC:  5.84E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.237E+009  hours   (5.153E+007 days)
    Half-Life from Model Lake : 1.349E+010  hours   (5.622E+008 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       1.37e-005       2.76         1000       
   Water     38.4            360          1000       
   Soil      61.5            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 583 hr

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