ChemSpider 2D Image | 1,4-Diamino-2-butanol | C4H12N2O

1,4-Diamino-2-butanol

  • Molecular FormulaC4H12N2O
  • Average mass104.151 Da
  • Monoisotopic mass104.094963 Da
  • ChemSpider ID144344

More details:






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

1,4-Diamino-2-butanol [ACD/IUPAC Name]
1,4-Diamino-2-butanol [German] [ACD/IUPAC Name]
1,4-Diamino-2-butanol [French] [ACD/IUPAC Name]
1,4-diamino-2-hydroxybutane
1,4-diaminobutan-2-ol
2-Butanol, 1,4-diamino- [ACD/Index Name]
111-41-1 [RN]
2-Hydroxyputrescine
539-59-3 [RN]
609-06-3 [RN]
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 246.0±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 56.1±6.0 kJ/mol
Flash Point: 102.6±21.8 °C
Index of Refraction: 1.496
Molar Refractivity: 29.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 5
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: -1.59
ACD/LogD (pH 5.5): -5.92
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.28
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 72 Å2
Polarizability: 11.6±0.5 10-24cm3
Surface Tension: 48.6±3.0 dyne/cm
Molar Volume: 99.8±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) =  -2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  208.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0369  (Modified Grain method)
    Subcooled liquid VP: 0.0408 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: -2.17 (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 :   6.67E-014  atm-m3/mole
   Group Method:   6.74E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.057E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.17  (KowWin est)
  Log Kaw used:  -11.564  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.394
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1644
   Biowin2 (Non-Linear Model)     :   0.9924
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1779  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9135  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7276
   Biowin6 (MITI Non-Linear Model):   0.7582
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2355
 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):  5.44 Pa (0.0408 mm Hg)
  Log Koa (Koawin est  ): 9.394
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.51E-007 
       Octanol/air (Koa) model:  0.000608 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.99E-005 
       Mackay model           :  4.41E-005 
       Octanol/air (Koa) model:  0.0464 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.1937 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.707 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.2E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.119
      Log Koc:  0.615 

 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: -2.17 (estimated)

 Volatilization from Water:
    Henry LC:  6.74E-015 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.865E+010  hours   (3.694E+009 days)
    Half-Life from Model Lake : 9.671E+011  hours   (4.03E+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       1.59e-007       3.41         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  208.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0369  (Modified Grain method)
    Subcooled liquid VP: 0.0408 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: -2.17 (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 :   6.67E-014  atm-m3/mole
   Group Method:   6.74E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.057E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.17  (KowWin est)
  Log Kaw used:  -11.564  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.394
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1644
   Biowin2 (Non-Linear Model)     :   0.9924
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1779  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9135  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7276
   Biowin6 (MITI Non-Linear Model):   0.7582
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2355
 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):  5.44 Pa (0.0408 mm Hg)
  Log Koa (Koawin est  ): 9.394
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.51E-007 
       Octanol/air (Koa) model:  0.000608 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.99E-005 
       Mackay model           :  4.41E-005 
       Octanol/air (Koa) model:  0.0464 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.1937 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.707 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.2E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.119
      Log Koc:  0.615 

 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: -2.17 (estimated)

 Volatilization from Water:
    Henry LC:  6.74E-015 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.865E+010  hours   (3.694E+009 days)
    Half-Life from Model Lake : 9.671E+011  hours   (4.03E+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       1.59e-007       3.41         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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