ChemSpider 2D Image | Pyrazol-4-amine, 1-(3,4-dichlorobenzyl)-3,5-dimethyl- | C12H13Cl2N3

Pyrazol-4-amine, 1-(3,4-dichlorobenzyl)-3,5-dimethyl-

  • Molecular FormulaC12H13Cl2N3
  • Average mass270.158 Da
  • Monoisotopic mass269.048645 Da
  • ChemSpider ID466848

More details:

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

1-(3,4-Dichlorbenzyl)-3,5-dimethyl-1H-pyrazol-4-amin [German] [ACD/IUPAC Name]
1-(3,4-Dichlorobenzyl)-3,5-dimethyl-1H-pyrazol-4-amine [ACD/IUPAC Name]
1-(3,4-Dichlorobenzyl)-3,5-diméthyl-1H-pyrazol-4-amine [French] [ACD/IUPAC Name]
1-[(3,4-dichlorophenyl)methyl]-3,5-dimethyl-1H-pyrazol-4-amine
1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-amine
1H-Pyrazol-4-amine, 1-[(3,4-dichlorophenyl)methyl]-3,5-dimethyl- [ACD/Index Name]
514800-76-1 [RN]
Pyrazol-4-amine, 1-(3,4-dichlorobenzyl)-3,5-dimethyl-
[514800-76-1] [RN]
1-(3,4-Dichloro-benzyl)-3,5-dimethyl-1 H -pyrazol-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD02055621 [DBID]
ZINC02388728 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 429.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.5±3.0 kJ/mol
Flash Point: 213.7±28.7 °C
Index of Refraction: 1.631
Molar Refractivity: 70.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.92
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 126.28
ACD/KOC (pH 5.5): 1099.49
ACD/LogD (pH 7.4): 3.09
ACD/BCF (pH 7.4): 130.95
ACD/KOC (pH 7.4): 1140.16
Polar Surface Area: 44 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 44.7±7.0 dyne/cm
Molar Volume: 198.0±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-006  (Modified Grain method)
    Subcooled liquid VP: 2.32E-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):  10.78
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40.387 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.792E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -7.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.992
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1297
   Biowin2 (Non-Linear Model)     :   0.0036
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9043  (months      )
   Biowin4 (Primary Survey Model) :   2.8818  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1851
   Biowin6 (MITI Non-Linear Model):   0.0023
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2834
 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):  0.00309 Pa (2.32E-005 mm Hg)
  Log Koa (Koawin est  ): 10.992
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00097 
       Octanol/air (Koa) model:  0.0241 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0338 
       Mackay model           :  0.072 
       Octanol/air (Koa) model:  0.658 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.2011 E-12 cm3/molecule-sec
      Half-Life =     0.280 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.360 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0529 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1342
      Log Koc:  3.128 

 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 = 2.211 (BCF = 162.5)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.416E+005  hours   (2.673E+004 days)
    Half-Life from Model Lake : 6.999E+006  hours   (2.916E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              21.12  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  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       0.00709         6.72         1000       
   Water     8.97            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  1.56            1.3e+004     0          
     Persistence Time: 2.8e+003 hr

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