ChemSpider 2D Image | 4-Iodopyrazole | C3H3IN2

4-Iodopyrazole

  • Molecular FormulaC3H3IN2
  • Average mass193.974 Da
  • Monoisotopic mass193.934082 Da
  • ChemSpider ID69468

More details:

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

1H-Pyrazole, 4-iodo- [ACD/Index Name]
222-434-1 [EINECS]
3469-69-0 [RN]
4-Iod-1H-pyrazol [German] [ACD/IUPAC Name]
4-Iodo-1H-pyrazole [ACD/IUPAC Name]
4-Iodo-1H-pyrazole [French] [ACD/IUPAC Name]
4-Iodopyrazole
106756 [Beilstein]
4-​iodo-​1h-​pyrazole
4(5)-Iodoimidazole
More...

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

MFCD00005244 [DBID]
213993_ALDRICH [DBID]
BR-39171 [DBID]
CCRIS 4693 [DBID]
CHEBI:33139 [DBID]
HC-6322 [DBID]
TL8002581 [DBID]
ZINC02046962 [DBID]

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

Density: 2.3±0.1 g/cm3
Boiling Point: 291.9±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.0±3.0 kJ/mol
Flash Point: 130.3±19.8 °C
Index of Refraction: 1.688
Molar Refractivity: 31.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.70
ACD/LogD (pH 5.5): 1.83
ACD/BCF (pH 5.5): 14.43
ACD/KOC (pH 5.5): 235.18
ACD/LogD (pH 7.4): 1.83
ACD/BCF (pH 7.4): 14.43
ACD/KOC (pH 7.4): 235.19
Polar Surface Area: 29 Å2
Polarizability: 12.6±0.5 10-24cm3
Surface Tension: 65.9±3.0 dyne/cm
Molar Volume: 83.1±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) =  1.23
    Log Kow (Exper. database match) =  1.70
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  256.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  50.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00297  (Modified Grain method)
    MP  (exp database):  108-110 deg C
    Subcooled liquid VP: 0.0194 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):  1659
       log Kow used: 1.70 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9362.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.56E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.569E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (exp database)
  Log Kaw used:  -4.456  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.156
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1034
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7256  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4408  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2325
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6452
 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):  2.59 Pa (0.0194 mm Hg)
  Log Koa (Koawin est  ): 6.156
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.16E-006 
       Octanol/air (Koa) model:  3.52E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.19E-005 
       Mackay model           :  9.28E-005 
       Octanol/air (Koa) model:  2.81E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.7357 E-12 cm3/molecule-sec
      Half-Life =     0.451 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.408 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.73E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.75
      Log Koc:  1.197 

 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 = 0.609 (BCF = 4.064)
       log Kow used: 1.70 (expkow database)

 Volatilization from Water:
    Henry LC:  8.56E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        954  hours   (39.75 days)
    Half-Life from Model Lake : 1.052E+004  hours   (438.5 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.643           10.8         1000       
   Water     37              900          1000       
   Soil      62.2            1.8e+003     1000       
   Sediment  0.107           8.1e+003     0          
     Persistence Time: 729 hr

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