ChemSpider 2D Image | 2-(3-Azetidinyl)guanidine | C4H10N4

2-(3-Azetidinyl)guanidine

  • Molecular FormulaC4H10N4
  • Average mass114.149 Da
  • Monoisotopic mass114.090546 Da
  • ChemSpider ID8233030

More details:

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

2-(3-Azetidinyl)guanidin [German] [ACD/IUPAC Name]
2-(3-Azetidinyl)guanidine [ACD/IUPAC Name]
2-(3-Azétidinyl)guanidine [French] [ACD/IUPAC Name]
Guanidine, N''-3-azetidinyl- [ACD/Index Name]
1027931-96-9 [RN]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 280.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.9±3.0 kJ/mol
Flash Point: 123.5±30.1 °C
Index of Refraction: 1.730
Molar Refractivity: 28.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 5
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: -1.56
ACD/LogD (pH 5.5): -4.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.40
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 76 Å2
Polarizability: 11.2±0.5 10-24cm3
Surface Tension: 73.3±7.0 dyne/cm
Molar Volume: 71.0±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) =  -1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  231.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  48.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0414  (Modified Grain method)
    Subcooled liquid VP: 0.0685 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: -1.78 (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 :   6.79E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.218E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.78  (KowWin est)
  Log Kaw used:  -12.557  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.777
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8470
   Biowin2 (Non-Linear Model)     :   0.9240
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9714  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7263  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4577
   Biowin6 (MITI Non-Linear Model):   0.3294
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8128
 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):  9.13 Pa (0.0685 mm Hg)
  Log Koa (Koawin est  ): 10.777
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.28E-007 
       Octanol/air (Koa) model:  0.0147 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.19E-005 
       Mackay model           :  2.63E-005 
       Octanol/air (Koa) model:  0.54 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.8049 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.012 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.91E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  138.3
      Log Koc:  2.141 

 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: -1.78 (estimated)

 Volatilization from Water:
    Henry LC:  6.79E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.213E+010  hours   (3.839E+009 days)
    Half-Life from Model Lake : 1.005E+012  hours   (4.188E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.6e-007        4.02         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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