ChemSpider 2D Image | (3,4-Dimethoxybenzyl)hydrazine | C9H14N2O2

(3,4-Dimethoxybenzyl)hydrazine

  • Molecular FormulaC9H14N2O2
  • Average mass182.220 Da
  • Monoisotopic mass182.105530 Da
  • ChemSpider ID8354

More details:






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

(3,4-Dimethoxybenzyl)hydrazin [German] [ACD/IUPAC Name]
(3,4-Dimethoxybenzyl)hydrazine [ACD/IUPAC Name]
(3,4-Diméthoxybenzyl)hydrazine [French] [ACD/IUPAC Name]
1-[(3,4-dimethoxyphenyl)methyl]hydrazine
Hydrazine, [(3,4-dimethoxyphenyl)methyl]- [ACD/Index Name]
((3,4-Dimethoxyphenyl)methyl)hydrazine
135-85-3 [RN]
13730-09-1 [RN]
3,4-Dimethoxybenzylhydrazine
Hydrazine, ((3,4-dimethoxyphenyl)methyl)- (9CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1819021 [DBID]
TAC-28 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 336.5±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.0±3.0 kJ/mol
Flash Point: 157.3±25.1 °C
Index of Refraction: 1.534
Molar Refractivity: 51.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.46
ACD/LogD (pH 5.5): -1.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.41
ACD/BCF (pH 7.4): 1.03
ACD/KOC (pH 7.4): 29.72
Polar Surface Area: 57 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 38.6±3.0 dyne/cm
Molar Volume: 166.2±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) =  0.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  290.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000985  (Modified Grain method)
    Subcooled liquid VP: 0.00325 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):  2.693e+004
       log Kow used: 0.35 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.94E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.770E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.35  (KowWin est)
  Log Kaw used:  -9.437  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.787
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9246
   Biowin2 (Non-Linear Model)     :   0.9927
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6802  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7391  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1573
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7393
 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):  0.433 Pa (0.00325 mm Hg)
  Log Koa (Koawin est  ): 9.787
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.92E-006 
       Octanol/air (Koa) model:  0.0015 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00025 
       Mackay model           :  0.000554 
       Octanol/air (Koa) model:  0.107 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.5665 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.073 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000402 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  371.1
      Log Koc:  2.569 

 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: 0.35 (estimated)

 Volatilization from Water:
    Henry LC:  8.94E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.84E+007  hours   (3.684E+006 days)
    Half-Life from Model Lake : 9.644E+008  hours   (4.018E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       0.000123        2.15         1000       
   Water     45              900          1000       
   Soil      54.9            1.8e+003     1000       
   Sediment  0.0882          8.1e+003     0          
     Persistence Time: 992 hr




                    

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