ChemSpider 2D Image | 4-Cyclopropyl-2-hydrazino-6-(trifluoromethyl)pyrimidine | C8H9F3N4

4-Cyclopropyl-2-hydrazino-6-(trifluoromethyl)pyrimidine

  • Molecular FormulaC8H9F3N4
  • Average mass218.179 Da
  • Monoisotopic mass218.077927 Da
  • ChemSpider ID5381632

More details:

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

(2E)-6-Cyclopropyl-2-hydrazono-4-(trifluoromethyl)-1,2-dihydropyrimidine
2(1H)-pyrimidinone, 6-cyclopropyl-4-(trifluoromethyl)-, hydrazone, (2E)-
4-Cyclopropyl-2-hydrazino-6-(trifluormethyl)pyrimidin [German] [ACD/IUPAC Name]
4-Cyclopropyl-2-hydrazino-6-(trifluoromethyl)pyrimidine [ACD/IUPAC Name]
4-Cyclopropyl-2-hydrazino-6-(trifluorométhyl)pyrimidine [French] [ACD/IUPAC Name]
4-cyclopropyl-2-hydrazinyl-6-(trifluoromethyl)pyrimidine
6-cyclopropyl-2-hydrazono-4-(trifluoromethyl)-1,2-dihydropyrimidine
869945-40-4 [RN]
Pyrimidine, 4-cyclopropyl-2-hydrazinyl-6-(trifluoromethyl)- [ACD/Index Name]
(2Z)-4-CYCLOPROPYL-2-HYDRAZINYLIDENE-6-(TRIFLUOROMETHYL)-3H-PYRIMIDINE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
MFCD05861691 [DBID]
ZINC02554055 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 325.5±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.8±3.0 kJ/mol
    Flash Point: 150.7±30.7 °C
    Index of Refraction: 1.580
    Molar Refractivity: 48.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.63
    ACD/LogD (pH 5.5): 1.00
    ACD/BCF (pH 5.5): 3.42
    ACD/KOC (pH 5.5): 83.82
    ACD/LogD (pH 7.4): 1.00
    ACD/BCF (pH 7.4): 3.42
    ACD/KOC (pH 7.4): 83.91
    Polar Surface Area: 64 Å2
    Polarizability: 19.0±0.5 10-24cm3
    Surface Tension: 52.2±3.0 dyne/cm
    Molar Volume: 144.0±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) =  1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  279.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  91.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00128  (Modified Grain method)
    Subcooled liquid VP: 0.00565 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):  831.6
       log Kow used: 1.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41534 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.419E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.90  (KowWin est)
  Log Kaw used:  -5.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.232
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1779
   Biowin2 (Non-Linear Model)     :   0.0056
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1292  (months      )
   Biowin4 (Primary Survey Model) :   3.1900  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2199
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4193
 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):  0.753 Pa (0.00565 mm Hg)
  Log Koa (Koawin est  ): 7.232
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.98E-006 
       Octanol/air (Koa) model:  4.19E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000144 
       Mackay model           :  0.000318 
       Octanol/air (Koa) model:  0.000335 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.9218 E-12 cm3/molecule-sec
      Half-Life =     5.566 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    66.789 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000231 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  403
      Log Koc:  2.605 

 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 = 0.767 (BCF = 5.842)
       log Kow used: 1.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7588  hours   (316.1 days)
    Half-Life from Model Lake :  8.29E+004  hours   (3454 days)

 Removal In Wastewater Treatment:
    Total removal:               2.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.07  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.651           134          1000       
   Water     27.6            1.44e+003    1000       
   Soil      71.6            2.88e+003    1000       
   Sediment  0.0975          1.3e+004     0          
     Persistence Time: 1.47e+003 hr

    Click to predict properties on the Chemicalize site


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