ChemSpider 2D Image | N,N-Dimethyl-2-(3,4,5-tribromo-1H-pyrazol-1-yl)propanamide | C8H10Br3N3O

N,N-Dimethyl-2-(3,4,5-tribromo-1H-pyrazol-1-yl)propanamide

  • Molecular FormulaC8H10Br3N3O
  • Average mass403.897 Da
  • Monoisotopic mass400.837372 Da
  • ChemSpider ID33709

More details:






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

1H-Pyrazole-1-acetamide, 3,4,5-tribromo-N,N,α-trimethyl- [ACD/Index Name]
3,4,5-tribromo-N,N,α-trimethyl-1H-pyrazole-1- acetamide
N,N-Dimethyl-2-(3,4,5-tribrom-1H-pyrazol-1-yl)propanamid [German] [ACD/IUPAC Name]
N,N-Dimethyl-2-(3,4,5-tribromo-1H-pyrazol-1-yl)propanamide [ACD/IUPAC Name]
N,N-Diméthyl-2-(3,4,5-tribromo-1H-pyrazol-1-yl)propanamide [French] [ACD/IUPAC Name]
1H-Pyrazole-1-acetamide, 3,4,5-tribromo-N,N,α-trimetyl- (9CI)
3,4,5-Tribromo-N,N,α-trimethyl-1H-pyrazole-1-acetamide
3,4,5-Tribromo-N,N,α-trimethylpyrazole-1-acetamide
3,4,5-Tribromo-N,Nα-trimethylpyrazole-1-acetamide
34157-48-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0536256 [DBID]
U 27267 [DBID]
U 67 [DBID]

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

Density: 2.1±0.1 g/cm3
Boiling Point: 429.6±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: 213.6±28.7 °C
Index of Refraction: 1.661
Molar Refractivity: 70.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.64
ACD/LogD (pH 5.5): 2.77
ACD/BCF (pH 5.5): 75.40
ACD/KOC (pH 5.5): 768.10
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 75.40
ACD/KOC (pH 7.4): 768.10
Polar Surface Area: 38 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 50.3±7.0 dyne/cm
Molar Volume: 191.6±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) =  3.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  381.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-006  (Modified Grain method)
    Subcooled liquid VP: 2.33E-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):  8.004
       log Kow used: 3.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  538.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.84E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.839E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.00  (KowWin est)
  Log Kaw used:  -9.704  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.704
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4344
   Biowin2 (Non-Linear Model)     :   0.0062
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8444  (months      )
   Biowin4 (Primary Survey Model) :   3.0099  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0881
   Biowin6 (MITI Non-Linear Model):   0.0222
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1364
 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):  0.00311 Pa (2.33E-005 mm Hg)
  Log Koa (Koawin est  ): 12.704
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000966 
       Octanol/air (Koa) model:  1.24 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0337 
       Mackay model           :  0.0717 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.1006 E-12 cm3/molecule-sec
      Half-Life =     0.198 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.372 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0527 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  175.9
      Log Koc:  2.245 

 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 = 1.607 (BCF = 40.45)
       log Kow used: 3.00 (estimated)

 Volatilization from Water:
    Henry LC:  4.84E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.431E+008  hours   (1.013E+007 days)
    Half-Life from Model Lake : 2.652E+009  hours   (1.105E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.69  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.57  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       2.57e-005       4.74         1000       
   Water     10.7            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  0.268           1.3e+004     0          
     Persistence Time: 2.68e+003 hr




                    

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