Found 49 results

Search term: MF = 'C_{19}H_{17}Cl_{2}N_{5}'
ChemSpider 2D Image | N-Benzyl-4-[2-(2,4-dichlorobenzylidene)hydrazino]-6-methyl-2-pyrimidinamine | C19H17Cl2N5

N-Benzyl-4-[2-(2,4-dichlorobenzylidene)hydrazino]-6-methyl-2-pyrimidinamine

  • Molecular FormulaC19H17Cl2N5
  • Average mass386.278 Da
  • Monoisotopic mass385.086090 Da
  • ChemSpider ID3749858

More details:

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

Benzaldehyde, 2,4-dichloro-, 2-[6-methyl-2-[(phenylmethyl)amino]-4-pyrimidinyl]hydrazone [ACD/Index Name]
N-Benzyl-4-[2-(2,4-dichlorbenzyliden)hydrazino]-6-methyl-2-pyrimidinamin [German] [ACD/IUPAC Name]
N-Benzyl-4-[2-(2,4-dichlorobenzylidene)hydrazino]-6-methyl-2-pyrimidinamine [ACD/IUPAC Name]
N-Benzyl-4-[2-(2,4-dichlorobenzylidène)hydrazino]-6-méthyl-2-pyrimidinamine [French] [ACD/IUPAC Name]

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

MLS000589391 [DBID]
SMR000212818 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 580.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.9±3.0 kJ/mol
Flash Point: 305.0±32.9 °C
Index of Refraction: 1.646
Molar Refractivity: 106.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.93
ACD/LogD (pH 5.5): 3.69
ACD/BCF (pH 5.5): 124.66
ACD/KOC (pH 5.5): 300.00
ACD/LogD (pH 7.4): 5.11
ACD/BCF (pH 7.4): 3273.78
ACD/KOC (pH 7.4): 7878.30
Polar Surface Area: 62 Å2
Polarizability: 42.3±0.5 10-24cm3
Surface Tension: 47.6±7.0 dyne/cm
Molar Volume: 294.1±7.0 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) =  4.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.19E-010  (Modified Grain method)
    Subcooled liquid VP: 3.08E-008 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):  0.2538
       log Kow used: 4.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.077016 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.00E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.389E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.88  (KowWin est)
  Log Kaw used:  -8.911  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.791
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1478
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7445  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7877  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5324
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2330
 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):  4.11E-006 Pa (3.08E-008 mm Hg)
  Log Koa (Koawin est  ): 13.791
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.731 
       Octanol/air (Koa) model:  15.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.963 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.7622 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.609 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.854E+005
      Log Koc:  5.455 

 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 = 3.057 (BCF = 1139)
       log Kow used: 4.88 (estimated)

 Volatilization from Water:
    Henry LC:  3E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.836E+007  hours   (1.598E+006 days)
    Half-Life from Model Lake : 4.184E+008  hours   (1.744E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              73.54  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.89  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       0.00155         1.22         1000       
   Water     3.34            4.32e+003    1000       
   Soil      84.3            8.64e+003    1000       
   Sediment  12.4            3.89e+004    0          
     Persistence Time: 8.33e+003 hr

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