ChemSpider 2D Image | safrazine | C11H16N2O2

safrazine

  • Molecular FormulaC11H16N2O2
  • Average mass208.257 Da
  • Monoisotopic mass208.121185 Da
  • ChemSpider ID31375

More details:






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

[4-(1,3-Benzodioxol-5-yl)-2-butanyl]hydrazin [German] [ACD/IUPAC Name]
[4-(1,3-Benzodioxol-5-yl)-2-butanyl]hydrazine [ACD/IUPAC Name]
[4-(1,3-Benzodioxol-5-yl)-2-butanyl]hydrazine [French] [ACD/IUPAC Name]
[4-(1,3-Benzodioxol-5-yl)butan-2-yl]hydrazine
1-[4-(2H-1,3-benzodioxol-5-yl)butan-2-yl]hydrazine
33419-68-0 [RN]
Hydrazine, [3-(1,3-benzodioxol-5-yl)-1-methylpropyl]- [ACD/Index Name]
safrazine
(3-(1,3-Benzodioxol-5-yl)-1-methylpropyl)hydrazine
(4-(Benzo[d][1,3]dioxol-5-yl)butan-2-yl)hydrazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

F5G0P5378C [DBID]
UNII:F5G0P5378C [DBID]
BRN 1376116 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 368.9±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.6±3.0 kJ/mol
Flash Point: 176.9±22.1 °C
Index of Refraction: 1.564
Molar Refractivity: 58.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.78
ACD/LogD (pH 5.5): -0.84
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.87
ACD/BCF (pH 7.4): 1.81
ACD/KOC (pH 7.4): 33.37
Polar Surface Area: 57 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 48.5±3.0 dyne/cm
Molar Volume: 179.3±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.59E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00056 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):  558.7
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27377 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.95E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.704E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -9.546  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.716
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9669
   Biowin2 (Non-Linear Model)     :   0.9941
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5478  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6330  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0979
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4446
 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):  0.0747 Pa (0.00056 mm Hg)
  Log Koa (Koawin est  ): 11.716
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.02E-005 
       Octanol/air (Koa) model:  0.128 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00145 
       Mackay model           :  0.0032 
       Octanol/air (Koa) model:  0.911 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.3297 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.941 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00233 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1231
      Log Koc:  3.090 

 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 = 0.969 (BCF = 9.315)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  6.95E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.216E+008  hours   (5.065E+006 days)
    Half-Life from Model Lake : 1.326E+009  hours   (5.526E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  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       6.3e-005        1.88         1000       
   Water     20.2            900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  0.0969          8.1e+003     0          
     Persistence Time: 1.51e+003 hr




                    

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