ChemSpider 2D Image | MFCD01225115 | C27H38N6O2

MFCD01225115

  • Molecular FormulaC27H38N6O2
  • Average mass478.630 Da
  • Monoisotopic mass478.305634 Da
  • ChemSpider ID7888100

  • Double-bond stereo - Double-bond stereo

More details:

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

MFCD01225115
N'1,N'9-Bis{(E)-[4-(dimethylamino)phenyl]methylen}nonandihydrazid [German] [ACD/IUPAC Name]
N'1,N'9-Bis{(E)-[4-(dimethylamino)phenyl]methylene}nonanedihydrazide [ACD/IUPAC Name]
N'1,N'9-Bis{(E)-[4-(diméthylamino)phényl]méthylène}nonanedihydrazide [French] [ACD/IUPAC Name]
N'1,N'9-bis{(E)-[4-(dimethylamino)phenyl]methylidene}nonanedihydrazide
Nonanedioic acid, bis[2-[(1E)-[4-(dimethylamino)phenyl]methylene]hydrazide] [ACD/Index Name]
N'(1),N'(9)-BIS(4-(DIMETHYLAMINO)BENZYLIDENE)NONANEDIHYDRAZIDE
N,N'-bis[(E)-[4-(dimethylamino)phenyl]methylideneamino]nonanediamide
N-{(1E)-2-[4-(dimethylamino)phenyl]-1-azavinyl}-N'-{(1E)-2-[4-(dimethylamino)phenyl]-1-azavinyl}nonane-1,9-diamide
N'1,N'9-bis{(1E)-[4-(dimethylamino)phenyl]methylene}nonanedihydrazide

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

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.561
Molar Refractivity: 143.0±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 6.20
ACD/LogD (pH 5.5): 4.98
ACD/BCF (pH 5.5): 3569.64
ACD/KOC (pH 5.5): 12086.12
ACD/LogD (pH 7.4): 4.99
ACD/BCF (pH 7.4): 3635.25
ACD/KOC (pH 7.4): 12308.23
Polar Surface Area: 89 Å2
Polarizability: 56.7±0.5 10-24cm3
Surface Tension: 40.9±7.0 dyne/cm
Molar Volume: 441.2±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) =  4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  693.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-016  (Modified Grain method)
    Subcooled liquid VP: 2.52E-013 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):  0.2388
       log Kow used: 4.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3214 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.195E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.23  (KowWin est)
  Log Kaw used:  -14.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.378
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1092
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6318  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5812  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4877
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1473
 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):  3.36E-011 Pa (2.52E-013 mm Hg)
  Log Koa (Koawin est  ): 18.378
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.93E+004 
       Octanol/air (Koa) model:  5.86E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 234.8624 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.546 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.837E+006
      Log Koc:  6.685 

 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 = 1.558 (BCF = 36.15)
       log Kow used: 4.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.74E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.362E+012  hours   (3.067E+011 days)
    Half-Life from Model Lake : 8.031E+013  hours   (3.346E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              41.52  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.11  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       0.0019          1.09         1000       
   Water     4.24            4.32e+003    1000       
   Soil      92.5            8.64e+003    1000       
   Sediment  3.3             3.89e+004    0          
     Persistence Time: 7.31e+003 hr

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