ChemSpider 2D Image | N'-sec-Butyl-N'-[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]acetohydrazide | C12H22N6O2

N'-sec-Butyl-N'-[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]acetohydrazide

  • Molecular FormulaC12H22N6O2
  • Average mass282.342 Da
  • Monoisotopic mass282.180420 Da
  • ChemSpider ID4159394

More details:






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

Acetic acid, 2-[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]-2-(1-methylpropyl)hydrazide [ACD/Index Name]
N'-sec-Butyl-N'-[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]acetohydrazid [German] [ACD/IUPAC Name]
N'-sec-Butyl-N'-[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]acetohydrazide [ACD/IUPAC Name]
N'-sec-Butyl-N'-[4-(diméthylamino)-6-méthoxy-1,3,5-triazin-2-yl]acétohydrazide [French] [ACD/IUPAC Name]
344957-55-7 [RN]
AC1NLD8O
AGN-PC-0K4PU1
MCULE-3898228638
MolPort-000-769-466
N'-[(2R)-butan-2-yl]-N'-[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]acetohydrazide
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.559
Molar Refractivity: 77.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -0.16
ACD/LogD (pH 5.5): 0.62
ACD/BCF (pH 5.5): 1.74
ACD/KOC (pH 5.5): 51.23
ACD/LogD (pH 7.4): 0.64
ACD/BCF (pH 7.4): 1.80
ACD/KOC (pH 7.4): 52.99
Polar Surface Area: 83 Å2
Polarizability: 30.9±0.5 10-24cm3
Surface Tension: 49.4±3.0 dyne/cm
Molar Volume: 241.4±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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.48E-008  (Modified Grain method)
    Subcooled liquid VP: 1.44E-006 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):  46.55
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8496.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.43E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.777E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -9.463  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.413
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5493
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0164  (months      )
   Biowin4 (Primary Survey Model) :   3.1720  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2724
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7563
 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):  0.000192 Pa (1.44E-006 mm Hg)
  Log Koa (Koawin est  ): 12.413
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0156 
       Octanol/air (Koa) model:  0.635 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.361 
       Mackay model           :  0.556 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.7474 E-12 cm3/molecule-sec
      Half-Life =     0.327 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.919 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.458 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  180.6
      Log Koc:  2.257 

 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 = 1.255 (BCF = 18)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  8.43E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.167E+008  hours   (4.863E+006 days)
    Half-Life from Model Lake : 1.273E+009  hours   (5.305E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               5.29  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.17  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       7.57e-005       7.84         1000       
   Water     11              1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  0.244           1.3e+004     0          
     Persistence Time: 2.66e+003 hr




                    

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