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Search term: 1780-40-1 (Found by approved synonym)
ChemSpider 2D Image | UV9745000 | C4Cl4N2

UV9745000

  • Molecular FormulaC4Cl4N2
  • Average mass217.868 Da
  • Monoisotopic mass215.881561 Da
  • ChemSpider ID14924

More details:

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

1780-40-1 [RN]
2,4,5,6-Tetrachloropyrimidine
217-228-3 [EINECS]
MFCD00006062 [MDL number]
Pyrimidine, 2,4,5,6-tetrachloro- [ACD/Index Name]
Tetrachloropyrimidine [ACD/IUPAC Name]
Tétrachloropyrimidine [French] [ACD/IUPAC Name]
Tetrachlorpyrimidin [German] [ACD/IUPAC Name]
UV9745000
"PYRIMIDINE, TETRACHLORO-"
More...

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

1780-40-1 14121-36-9 [DBID]
246719_ALDRICH [DBID]
AI3-26568 [DBID]
BRN 0145778 [DBID]
CCRIS 4693 [DBID]
NCI60_003135 [DBID]
NSC 35123 [DBID]
NSC35123 [DBID]
ZINC01667478 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point: 255.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.3±3.0 kJ/mol
Flash Point: 133.2±11.5 °C
Index of Refraction: 1.595
Molar Refractivity: 42.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.53
ACD/LogD (pH 5.5): 2.69
ACD/BCF (pH 5.5): 64.81
ACD/KOC (pH 5.5): 689.30
ACD/LogD (pH 7.4): 2.69
ACD/BCF (pH 7.4): 64.81
ACD/KOC (pH 7.4): 689.30
Polar Surface Area: 26 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 56.5±3.0 dyne/cm
Molar Volume: 123.7±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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  254.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  73.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0084  (Modified Grain method)
    MP  (exp database):  68-70 deg C
    Subcooled liquid VP: 0.0213 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):  249.8
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.843 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.50E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.640E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -0.844  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.364
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0859
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8913  (months      )
   Biowin4 (Primary Survey Model) :   2.8720  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0887
   Biowin6 (MITI Non-Linear Model):   0.0096
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7730
 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):  2.84 Pa (0.0213 mm Hg)
  Log Koa (Koawin est  ): 3.364
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.06E-006 
       Octanol/air (Koa) model:  5.68E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.82E-005 
       Mackay model           :  8.45E-005 
       Octanol/air (Koa) model:  4.54E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0234 E-12 cm3/molecule-sec
      Half-Life =   457.544 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.13E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  128.6
      Log Koc:  2.109 

 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 = 1.239 (BCF = 17.34)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  0.0035 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.753  hours
    Half-Life from Model Lake :      142.9  hours   (5.954 days)

 Removal In Wastewater Treatment:
    Total removal:              58.95  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     1.87  percent
    Total to Air:               57.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       33.4            1.1e+004     1000       
   Water     35.4            1.44e+003    1000       
   Soil      30.8            2.88e+003    1000       
   Sediment  0.315           1.3e+004     0          
     Persistence Time: 252 hr

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