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ChemSpider 2D Image | N''-[(1E)-1-(4-Bromophenyl)ethylidene]carbonohydrazonic diamide | C9H11BrN4

N''-[(1E)-1-(4-Bromophenyl)ethylidene]carbonohydrazonic diamide

  • Molecular FormulaC9H11BrN4
  • Average mass255.114 Da
  • Monoisotopic mass254.016708 Da
  • ChemSpider ID4752921

  • Double-bond stereo - Double-bond stereo

More details:

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

Carbonohydrazonic diamide, N''-[(1E)-1-(4-bromophenyl)ethylidene]- [ACD/Index Name]
Diamide N''-[(1E)-1-(4-bromophényl)éthylidène]carbonohydrazonique [French] [ACD/IUPAC Name]
N''-[(1E)-1-(4-Bromophenyl)ethylidene]carbonohydrazonic diamide [ACD/IUPAC Name]
N''-[(1E)-1-(4-Bromphenyl)ethyliden]carbonohydrazondiamid [German] [ACD/IUPAC Name]
2-[1-(4-bromophenyl)ethylidene]hydrazinecarboximidamide
243961-01-5 [RN]
MFCD21101645
N-[(E)-[1-(4-BROMOPHENYL)ETHYLIDENE]AMINO]GUANIDINE

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

Density: 1.6±0.1 g/cm3
Boiling Point: 384.1±44.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.3±3.0 kJ/mol
Flash Point: 186.1±28.4 °C
Index of Refraction: 1.638
Molar Refractivity: 58.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.91
ACD/LogD (pH 5.5): 0.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.47
ACD/LogD (pH 7.4): 0.94
ACD/BCF (pH 7.4): 1.63
ACD/KOC (pH 7.4): 23.60
Polar Surface Area: 77 Å2
Polarizability: 23.3±0.5 10-24cm3
Surface Tension: 50.8±7.0 dyne/cm
Molar Volume: 163.6±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  340.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.45E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000219 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):  149.1
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14898 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.67E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.767E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -9.962  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.502
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5158
   Biowin2 (Non-Linear Model)     :   0.0918
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4994  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3262  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1532
   Biowin6 (MITI Non-Linear Model):   0.0553
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3748
 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):  0.0292 Pa (0.000219 mm Hg)
  Log Koa (Koawin est  ): 12.502
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000103 
       Octanol/air (Koa) model:  0.78 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0037 
       Mackay model           :  0.00815 
       Octanol/air (Koa) model:  0.984 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.6398 E-12 cm3/molecule-sec
      Half-Life =     0.245 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.941 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00592 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7591
      Log Koc:  3.880 

 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 = 1.258 (BCF = 18.13)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  2.67E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.502E+008  hours   (1.459E+007 days)
    Half-Life from Model Lake : 3.821E+009  hours   (1.592E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.11  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       2.2e-005        5.88         1000       
   Water     15.7            900          1000       
   Soil      84.2            1.8e+003     1000       
   Sediment  0.138           8.1e+003     0          
     Persistence Time: 1.66e+003 hr

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