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Search term: 1780-27-4 (Found by approved synonym)
ChemSpider 2D Image | 4,5,6-Trichloropyrimidine | C4HCl3N2

4,5,6-Trichloropyrimidine

  • Molecular FormulaC4HCl3N2
  • Average mass183.423 Da
  • Monoisotopic mass181.920532 Da
  • ChemSpider ID218021

More details:

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

126886 [Beilstein]
1780-27-4 [RN]
4,5,6-Trichloropyrimidine [ACD/IUPAC Name]
4,5,6-Trichloropyrimidine [French] [ACD/IUPAC Name]
4,5,6-Trichlorpyrimidin [German] [ACD/IUPAC Name]
Pyrimidine, 4,5,6-trichloro- [ACD/Index Name]
T6N CNJ DG EG FG [WLN]
MFCD08458457 [MDL number]
PS-3884

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

BR-25511 [DBID]
CCRIS 4693 [DBID]
NCI60_024048 [DBID]
NSC66902 [DBID]
ST-7890 [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: 261.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.9±3.0 kJ/mol
Flash Point: 137.0±11.5 °C
Index of Refraction: 1.579
Molar Refractivity: 37.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.84
ACD/LogD (pH 5.5): 1.87
ACD/BCF (pH 5.5): 15.55
ACD/KOC (pH 5.5): 248.06
ACD/LogD (pH 7.4): 1.87
ACD/BCF (pH 7.4): 15.55
ACD/KOC (pH 7.4): 248.06
Polar Surface Area: 26 Å2
Polarizability: 14.7±0.5 10-24cm3
Surface Tension: 54.2±3.0 dyne/cm
Molar Volume: 111.7±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) =  1.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  225.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  49.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0551  (Modified Grain method)
    Subcooled liquid VP: 0.0933 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):  1330
       log Kow used: 1.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  852.95 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.73E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.998E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.87  (KowWin est)
  Log Kaw used:  -0.714  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.584
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1130
   Biowin2 (Non-Linear Model)     :   0.0035
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1740  (months      )
   Biowin4 (Primary Survey Model) :   3.0871  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1932
   Biowin6 (MITI Non-Linear Model):   0.0353
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4662
 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):  12.4 Pa (0.0933 mm Hg)
  Log Koa (Koawin est  ): 2.584
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.41E-007 
       Octanol/air (Koa) model:  9.42E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.71E-006 
       Mackay model           :  1.93E-005 
       Octanol/air (Koa) model:  7.54E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0138 E-12 cm3/molecule-sec
      Half-Life =   775.484 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.4E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  79.4
      Log Koc:  1.900 

 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 = 0.743 (BCF = 5.53)
       log Kow used: 1.87 (estimated)

 Volatilization from Water:
    Henry LC:  0.00473 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.55  hours
    Half-Life from Model Lake :      130.5  hours   (5.436 days)

 Removal In Wastewater Treatment:
    Total removal:              65.49  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     0.99  percent
    Total to Air:               64.45  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       44.8            1.86e+004    1000       
   Water     45.7            1.44e+003    1000       
   Soil      9.36            2.88e+003    1000       
   Sediment  0.156           1.3e+004     0          
     Persistence Time: 193 hr

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