Found 4072 results

Search term: DATA_SOURCE in ('ACINTS')

ChemSpider 2D Image | 4,6-dichloropyrimidine | C4H2Cl2N2

4,6-dichloropyrimidine

  • Molecular FormulaC4H2Cl2N2
  • Average mass148.978 Da
  • Monoisotopic mass147.959503 Da
  • ChemSpider ID64105

More details:






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

4,6-dichloropyrimidine [ACD/IUPAC Name]
4,6-Dichloropyrimidine [French] [ACD/IUPAC Name]
4,6-Dichlorpyrimidin [German] [ACD/IUPAC Name]
Pyrimidine, 4,6-dichloro- [ACD/Index Name]
1193-21-1 [RN]
2,3-Difluoro-5-chloropyridine
214-770-2 [EINECS]
4,6- dichloropyrimidine
4,6-dichloro pyrimidine
4,6-Dichloro-1,3-diazine
More...

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

145378_ALDRICH [DBID]
36420_FLUKA [DBID]
AI3-26563 [DBID]
MFCD00006109 [DBID]
nchembio760-comp5 [DBID]
NCI60_003520 [DBID]
NSC 37530 [DBID]
NSC37530 [DBID]
ZINC01670096 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 176.0±0.0 °C at 760 mmHg
Vapour Pressure: 1.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.5±3.0 kJ/mol
Flash Point: 105.1±7.4 °C
Index of Refraction: 1.559
Molar Refractivity: 32.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.29
ACD/LogD (pH 5.5): 1.04
ACD/BCF (pH 5.5): 3.65
ACD/KOC (pH 5.5): 87.97
ACD/LogD (pH 7.4): 1.04
ACD/BCF (pH 7.4): 3.65
ACD/KOC (pH 7.4): 87.97
Polar Surface Area: 26 Å2
Polarizability: 12.8±0.5 10-24cm3
Surface Tension: 51.5±3.0 dyne/cm
Molar Volume: 99.8±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

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  194.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.438  (Modified Grain method)
    Subcooled liquid VP: 0.443 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):  6836
       log Kow used: 1.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3407.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.38E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.256E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.23  (KowWin est)
  Log Kaw used:  -0.584  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.814
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3118
   Biowin2 (Non-Linear Model)     :   0.0416
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4567  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3021  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2977
   Biowin6 (MITI Non-Linear Model):   0.1220
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1593
 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):  59.1 Pa (0.443 mm Hg)
  Log Koa (Koawin est  ): 1.814
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.08E-008 
       Octanol/air (Koa) model:  1.6E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.83E-006 
       Mackay model           :  4.06E-006 
       Octanol/air (Koa) model:  1.28E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1138 E-12 cm3/molecule-sec
      Half-Life =    93.975 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.95E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  47.05
      Log Koc:  1.673 

 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 = 0.246 (BCF = 1.764)
       log Kow used: 1.23 (estimated)

 Volatilization from Water:
    Henry LC:  0.00638 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.358  hours
    Half-Life from Model Lake :      117.2  hours   (4.881 days)

 Removal In Wastewater Treatment:
    Total removal:              71.69  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     0.73  percent
    Total to Air:               70.92  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       48.6            2.26e+003    1000       
   Water     47.4            900          1000       
   Soil      3.85            1.8e+003     1000       
   Sediment  0.107           8.1e+003     0          
     Persistence Time: 171 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form