ChemSpider 2D Image | etoprine | C12H12Cl2N4

etoprine

  • Molecular FormulaC12H12Cl2N4
  • Average mass283.156 Da
  • Monoisotopic mass282.043915 Da
  • ChemSpider ID27110

More details:

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

18588-57-3 [RN]
2,4-Pyrimidinediamine, 5-(3,4-dichlorophenyl)-6-ethyl- [ACD/Index Name]
406PGU9KGI
5-(3,4-Dichlorophenyl)-6-ethyl-2,4-pyrimidinediamine [ACD/IUPAC Name]
5-(3,4-Dichlorophényl)-6-éthyl-2,4-pyrimidinediamine [French] [ACD/IUPAC Name]
5-(3,4-Dichlorophenyl)-6-ethylpyrimidine-2,4-diamine
5-(3,4-Dichlorphenyl)-6-ethyl-2,4-pyrimidindiamin [German] [ACD/IUPAC Name]
etoprine
[2-amino-5-(3,4-dichlorophenyl)-6-ethyl-pyrimidin-4-yl]amine
2,4-Diamino-5-(3, 4-dichlorophenyl)-6-ethylpyrimidine
More...

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

AI3-25008 [DBID]
AIDS006902 [DBID]
AIDS-006902 [DBID]
BRN 0244129 [DBID]
NCI60_002606 [DBID]
NSC 3062 [DBID]
NSC3062 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 518.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.1±3.0 kJ/mol
Flash Point: 267.3±32.9 °C
Index of Refraction: 1.661
Molar Refractivity: 74.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.19
ACD/LogD (pH 5.5): 1.88
ACD/BCF (pH 5.5): 7.66
ACD/KOC (pH 5.5): 64.15
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 120.49
ACD/KOC (pH 7.4): 1008.55
Polar Surface Area: 78 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 62.4±3.0 dyne/cm
Molar Volume: 202.4±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) =  3.05
    Log Kow (Exper. database match) =  3.03
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71E-008  (Modified Grain method)
    Subcooled liquid VP: 8.05E-007 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):  39.72
       log Kow used: 3.03 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.743 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Anilines (amino-meta)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.99E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.604E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (exp database)
  Log Kaw used:  -8.486  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.516
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1649
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8155  (months      )
   Biowin4 (Primary Survey Model) :   2.8232  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4639
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0117
 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):  0.000107 Pa (8.05E-007 mm Hg)
  Log Koa (Koawin est  ): 11.516
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.028 
       Octanol/air (Koa) model:  0.0805 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.502 
       Mackay model           :  0.691 
       Octanol/air (Koa) model:  0.866 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.1013 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.597 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2593
      Log Koc:  3.414 

 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 = 1.633 (BCF = 42.96)
       log Kow used: 3.03 (expkow database)

 Volatilization from Water:
    Henry LC:  7.99E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.233E+007  hours   (5.138E+005 days)
    Half-Life from Model Lake : 1.345E+008  hours   (5.605E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               5.95  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.83  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000936        1.28         1000       
   Water     10.7            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  0.288           1.3e+004     0          
     Persistence Time: 2.65e+003 hr

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