ChemSpider 2D Image | 1,4-Diazepane | C5H12N2

1,4-Diazepane

  • Molecular FormulaC5H12N2
  • Average mass100.162 Da
  • Monoisotopic mass100.100044 Da
  • ChemSpider ID61471

More details:






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

1,4-Diazepan [German] [ACD/IUPAC Name]
1,4-Diazepane [ACD/IUPAC Name]
1,4-Diazépane [French] [ACD/IUPAC Name]
1H-1,4-Diazepine, hexahydro- [ACD/Index Name]
208-016-1 [EINECS]
505-66-8 [RN]
Hexahydro-1,4-diazepine
Homopiperazine
[1,4]Diazepane
[505-66-8]
More...

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

95CL167W8T [DBID]
53585_FLUKA [DBID]
BRN 0102711 [DBID]
CCRIS 4693 [DBID]
H16604_ALDRICH [DBID]
UNII:95CL167W8T [DBID]
UNII-95CL167W8T [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 169.0±8.0 °C at 760 mmHg
Vapour Pressure: 1.6±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.5±3.0 kJ/mol
Flash Point: 64.4±0.0 °C
Index of Refraction: 1.425
Molar Refractivity: 29.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.48
ACD/LogD (pH 5.5): -4.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.67
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 24 Å2
Polarizability: 11.8±0.5 10-24cm3
Surface Tension: 27.3±3.0 dyne/cm
Molar Volume: 116.3±3.0 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) =  -0.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  186.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04  (Modified Grain method)
    MP  (exp database):  42-45 deg C
    BP  (exp database):  169 deg C
    Subcooled liquid VP: 1.49 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):  1e+006
       log Kow used: -0.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.92E-009  atm-m3/mole
   Group Method:   1.31E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.371E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.31  (KowWin est)
  Log Kaw used:  -6.923  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.613
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0075
   Biowin2 (Non-Linear Model)     :   0.9783
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0267  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7898  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5794
   Biowin6 (MITI Non-Linear Model):   0.5616
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5906
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  199 Pa (1.49 mm Hg)
  Log Koa (Koawin est  ): 6.613
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.51E-008 
       Octanol/air (Koa) model:  1.01E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.45E-007 
       Mackay model           :  1.21E-006 
       Octanol/air (Koa) model:  8.05E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 170.1492 E-12 cm3/molecule-sec
      Half-Life =     0.063 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.754 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.77E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  97.22
      Log Koc:  1.988 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.31 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.473E+006  hours   (1.864E+005 days)
    Half-Life from Model Lake :  4.88E+007  hours   (2.033E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00303         1.51         1000       
   Water     38.9            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 575 hr




                    

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