ChemSpider 2D Image | 1-(4-BROMOPHENOXYMETHYL)PYRAZOL-4-AMINE | C10H10BrN3O

1-(4-BROMOPHENOXYMETHYL)PYRAZOL-4-AMINE

  • Molecular FormulaC10H10BrN3O
  • Average mass268.110 Da
  • Monoisotopic mass267.000702 Da
  • ChemSpider ID5380247

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

1-(4-BROMOPHENOXYMETHYL)PYRAZOL-4-AMINE
1-[(4-Bromophenoxy)methyl]-1H-pyrazol-4-amine [ACD/IUPAC Name]
1-[(4-Bromophénoxy)méthyl]-1H-pyrazol-4-amine [French] [ACD/IUPAC Name]
1-[(4-Bromphenoxy)methyl]-1H-pyrazol-4-amin [German] [ACD/IUPAC Name]
1002034-30-1 [RN]
1H-Pyrazol-4-amine, 1-[(4-bromophenoxy)methyl]- [ACD/Index Name]
1-((4-Bromophenoxy)methyl)-1H-pyrazol-4-amine
1-(4-Bromo-phenoxymethyl)-1 H -pyrazol-4-ylamine
1-(4-BROMO-PHENOXYMETHYL)-1H-PYRAZOL-4-YLAMINE
1-[(4-bromophenoxy)methyl]pyrazol-4-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02534995 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.6±0.1 g/cm3
Boiling Point: 437.2±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.4±3.0 kJ/mol
Flash Point: 218.2±24.6 °C
Index of Refraction: 1.652
Molar Refractivity: 61.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.97
ACD/LogD (pH 5.5): 1.95
ACD/BCF (pH 5.5): 17.79
ACD/KOC (pH 5.5): 272.36
ACD/LogD (pH 7.4): 1.95
ACD/BCF (pH 7.4): 17.99
ACD/KOC (pH 7.4): 275.34
Polar Surface Area: 53 Å2
Polarizability: 24.3±0.5 10-24cm3
Surface Tension: 53.7±7.0 dyne/cm
Molar Volume: 167.9±7.0 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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.65E-006  (Modified Grain method)
    Subcooled liquid VP: 6.22E-005 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):  177.3
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2918.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.80E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.252E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -8.707  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.077
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4077
   Biowin2 (Non-Linear Model)     :   0.1057
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2776  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2761  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2175
   Biowin6 (MITI Non-Linear Model):   0.0783
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1897
 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):  0.00829 Pa (6.22E-005 mm Hg)
  Log Koa (Koawin est  ): 11.077
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000362 
       Octanol/air (Koa) model:  0.0293 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0129 
       Mackay model           :  0.0281 
       Octanol/air (Koa) model:  0.701 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.6974 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.624 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0205 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  122
      Log Koc:  2.087 

 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 = 1.125 (BCF = 13.33)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  4.8E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.997E+007  hours   (8.322E+005 days)
    Half-Life from Model Lake : 2.179E+008  hours   (9.078E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  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       0.000414        1.25         1000       
   Water     17.5            900          1000       
   Soil      82.4            1.8e+003     1000       
   Sediment  0.114           8.1e+003     0          
     Persistence Time: 1.59e+003 hr

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