ChemSpider 2D Image | Meladrazine | C11H23N7

Meladrazine

  • Molecular FormulaC11H23N7
  • Average mass253.347 Da
  • Monoisotopic mass253.201492 Da
  • ChemSpider ID64733

More details:






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

1,3,5-Triazine-2,4-diamine, N2,N2,N4,N4-tetraethyl-6-hydrazinyl- [ACD/Index Name]
13957-36-3 [RN]
237-736-9 [EINECS]
243-808-0 [EINECS]
4,6-bis(diethylamino)-1,3,5-triazin-2(1h)-one hydrazone
Meladrazina [Spanish]
Meladrazine [BAN] [INN]
Meladrazinum [Latin]
N,N,N',N'-Tetraethyl-6-hydrazino-1,3,5-triazin-2,4-diamin [German] [ACD/IUPAC Name]
N,N,N',N'-Tetraethyl-6-hydrazino-1,3,5-triazine-2,4-diamine [ACD/IUPAC Name]
More...

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

Ba 13155 [DBID]
CIBA 13155 [DBID]
NCIOpen2_007183 [DBID]
NSC 99857 [DBID]
NSC99857 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 422.4±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.7±3.0 kJ/mol
Flash Point: 209.2±24.0 °C
Index of Refraction: 1.617
Molar Refractivity: 76.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: -0.03
ACD/LogD (pH 5.5): 0.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 20.37
ACD/LogD (pH 7.4): 1.27
ACD/BCF (pH 7.4): 5.34
ACD/KOC (pH 7.4): 113.51
Polar Surface Area: 83 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 58.1±3.0 dyne/cm
Molar Volume: 217.7±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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  370.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.15E-006  (Modified Grain method)
    Subcooled liquid VP: 4.25E-005 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):  23.71
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  71.224 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.97E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.023E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -9.692  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.182
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2259
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8838  (months      )
   Biowin4 (Primary Survey Model) :   2.8487  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2681
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6062
 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):  0.00567 Pa (4.25E-005 mm Hg)
  Log Koa (Koawin est  ): 13.182
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000529 
       Octanol/air (Koa) model:  3.73 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0188 
       Mackay model           :  0.0406 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.0735 E-12 cm3/molecule-sec
      Half-Life =     0.297 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.558 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0297 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1659
      Log Koc:  3.220 

 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 = 1.667 (BCF = 46.48)
       log Kow used: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  4.97E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.875E+008  hours   (7.813E+006 days)
    Half-Life from Model Lake : 2.046E+009  hours   (8.523E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              12.81  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.62  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       2.45e-005       7.12         1000       
   Water     9.22            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.774           1.3e+004     0          
     Persistence Time: 2.83e+003 hr




                    

Click to predict properties on the Chemicalize site


Feedback Form