ChemSpider 2D Image | 1,2-Di(1,2-dihydro-5-acenaphthylenyl)guanidine | C25H21N3

1,2-Di(1,2-dihydro-5-acenaphthylenyl)guanidine

  • Molecular FormulaC25H21N3
  • Average mass363.454 Da
  • Monoisotopic mass363.173553 Da
  • ChemSpider ID165793

More details:

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

1,2-Di(1,2-dihydro-5-acenaphthylenyl)guanidin [German] [ACD/IUPAC Name]
1,2-Di(1,2-dihydro-5-acenaphthylenyl)guanidine [ACD/IUPAC Name]
1,2-Di(1,2-dihydro-5-acénaphtylényl)guanidine [French] [ACD/IUPAC Name]
1,3-di(1,2-dihydroacenaphthylen-5-yl)guanidine
Guanidine, N,N''-bis(1,2-dihydro-5-acenaphthylenyl)- [ACD/Index Name]
1,3-Bis(1,2-dihydroacenaphthylen-5-yl)guanidine
157970-69-9 [RN]
19502-10-4 [RN]
N,N''-BIS(1,2-DIHYDROACENAPHTHYLEN-5-YL)GUANIDINE
N,N'-Bis(5-acenaphthyl)guanidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Cns 1145 [DBID]
Cns-1145 [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: 626.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 92.7±3.0 kJ/mol
Flash Point: 332.6±34.3 °C
Index of Refraction: 1.755
Molar Refractivity: 110.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 6.79
ACD/LogD (pH 5.5): 3.55
ACD/BCF (pH 5.5): 101.57
ACD/KOC (pH 5.5): 271.43
ACD/LogD (pH 7.4): 4.66
ACD/BCF (pH 7.4): 1303.45
ACD/KOC (pH 7.4): 3483.41
Polar Surface Area: 50 Å2
Polarizability: 43.8±0.5 10-24cm3
Surface Tension: 55.7±7.0 dyne/cm
Molar Volume: 269.9±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) =  6.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.38E-010  (Modified Grain method)
    Subcooled liquid VP: 2.42E-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):  0.0129
       log Kow used: 6.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7538 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.64E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.824E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.56  (KowWin est)
  Log Kaw used:  -8.174  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.734
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5745
   Biowin2 (Non-Linear Model)     :   0.1041
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3960  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3233  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2284
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3792
 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):  3.23E-006 Pa (2.42E-008 mm Hg)
  Log Koa (Koawin est  ): 14.734
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.93 
       Octanol/air (Koa) model:  133 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 533.7953 E-12 cm3/molecule-sec
      Half-Life =     0.020 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.427 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    16.320000 E-17 cm3/molecule-sec
      Half-Life =     0.070 Days (at 7E11 mol/cm3)
      Half-Life =      1.685 Hrs
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.385E+007
      Log Koc:  7.142 

 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 = 4.349 (BCF = 2.234e+004)
       log Kow used: 6.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.64E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.806E+006  hours   (2.836E+005 days)
    Half-Life from Model Lake : 7.425E+007  hours   (3.094E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.51  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.74  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       0.0051          0.374        1000       
   Water     2.49            900          1000       
   Soil      32.6            1.8e+003     1000       
   Sediment  64.9            8.1e+003     0          
     Persistence Time: 3e+003 hr

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