ChemSpider 2D Image | lamotrigine intermediate | C9H7Cl2N5

lamotrigine intermediate

  • Molecular FormulaC9H7Cl2N5
  • Average mass256.091 Da
  • Monoisotopic mass255.007858 Da
  • ChemSpider ID4897026
  • Double-bond stereo - Double-bond stereo


More details:






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

(2,3-DICHLOROPHENYL)(GUANIDINYLIMINO)ACETONITRILE, (Z)-
(2Z)-2-[Cyan(2,3-dichlorphenyl)methylen]hydrazincarboximidamid [German] [ACD/IUPAC Name]
(2Z)-2-[Cyano(2,3-dichlorophenyl)methylene]hydrazinecarboximidamide [ACD/IUPAC Name]
(2Z)-2-[Cyano(2,3-dichlorophényl)méthylène]hydrazinecarboximidamide [French] [ACD/IUPAC Name]
(2Z)-2-[Cyano(2,3-dichlorophenyl)methylidene]hydrazinecarboximidamide
(Z)-(2,3-dichlorophenyl)(guanidinylimino)acetonitrile
(Z)-(Cyano(2,3-dichlorophenyl)methylene)carbazamidine
303-725-3 [EINECS]
94213-23-7 [RN]
Hydrazinecarboximidamide, 2-[cyano(2,3-dichlorophenyl)methylene]-, (2Z)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

8130245782 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 395.3±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.5±3.0 kJ/mol
    Flash Point: 192.9±30.7 °C
    Index of Refraction: 1.670
    Molar Refractivity: 62.5±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 4
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.16
    ACD/LogD (pH 5.5): 1.52
    ACD/BCF (pH 5.5): 8.44
    ACD/KOC (pH 5.5): 159.46
    ACD/LogD (pH 7.4): 1.53
    ACD/BCF (pH 7.4): 8.59
    ACD/KOC (pH 7.4): 162.27
    Polar Surface Area: 98 Å2
    Polarizability: 24.8±0.5 10-24cm3
    Surface Tension: 59.9±7.0 dyne/cm
    Molar Volume: 167.4±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) =  2.45
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  394.04  (Adapted Stein & Brown method)
        Melting Pt (deg C):  144.27  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.18E-007  (Modified Grain method)
        Subcooled liquid VP: 1.16E-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):  176.5
           log Kow used: 2.45 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  14471 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
           Hydrazines
           Allylic/Vinyl Nitriles
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   7.60E-012  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.371E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.45  (KowWin est)
      Log Kaw used:  -9.508  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  11.958
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5678
       Biowin2 (Non-Linear Model)     :   0.4963
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1377  (months      )
       Biowin4 (Primary Survey Model) :   3.0824  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0589
       Biowin6 (MITI Non-Linear Model):   0.0089
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.2548
     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):  0.00155 Pa (1.16E-005 mm Hg)
      Log Koa (Koawin est  ): 11.958
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00194 
           Octanol/air (Koa) model:  0.223 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0655 
           Mackay model           :  0.134 
           Octanol/air (Koa) model:  0.947 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  42.8823 E-12 cm3/molecule-sec
          Half-Life =     0.249 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.993 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0999 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  4692
          Log Koc:  3.671 
    
     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 = 1.187 (BCF = 15.4)
           log Kow used: 2.45 (estimated)
    
     Volatilization from Water:
        Henry LC:  7.6E-012 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.233E+008  hours   (5.137E+006 days)
        Half-Life from Model Lake : 1.345E+009  hours   (5.604E+007 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.96  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.86  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       4.83e-005       5.99         1000       
       Water     15.3            1.44e+003    1000       
       Soil      84.6            2.88e+003    1000       
       Sediment  0.119           1.3e+004     0          
         Persistence Time: 2.32e+003 hr
    
    
    
    
                        

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