ChemSpider 2D Image | 3-(3-Butenylnitrosamino)-1-propanol | C7H14N2O2

3-(3-Butenylnitrosamino)-1-propanol

  • Molecular FormulaC7H14N2O2
  • Average mass158.198 Da
  • Monoisotopic mass158.105530 Da
  • ChemSpider ID111184

More details:






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

1-Propanol, 3-(3-buten-1-ylnitrosoamino)- [ACD/Index Name]
1-Propanol, 3-(3-butenylnitrosamino)-
1-Propanol, 3-(3-butenylnitrosoamino)-
3-(3-Butenylnitrosamino)-1-propanol
3-[3-Buten-1-yl(nitroso)amino]-1-propanol [ACD/IUPAC Name]
3-[3-Buten-1-yl(nitroso)amino]-1-propanol [German] [ACD/IUPAC Name]
3-[3-Butén-1-yl(nitroso)amino]-1-propanol [French] [ACD/IUPAC Name]
3-[But-3-en-1-yl(nitroso)amino]propan-1-ol
3-butenyl-(3-hydroxypropyl)nitrosamine
61424-18-8 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 315.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 64.6±6.0 kJ/mol
Flash Point: 144.8±25.9 °C
Index of Refraction: 1.473
Molar Refractivity: 43.3±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.23
ACD/LogD (pH 5.5): 0.35
ACD/BCF (pH 5.5): 1.08
ACD/KOC (pH 5.5): 36.79
ACD/LogD (pH 7.4): 0.35
ACD/BCF (pH 7.4): 1.08
ACD/KOC (pH 7.4): 36.79
Polar Surface Area: 53 Å2
Polarizability: 17.2±0.5 10-24cm3
Surface Tension: 37.7±7.0 dyne/cm
Molar Volume: 154.3±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) =  0.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  311.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.79E-005  (Modified Grain method)
    Subcooled liquid VP: 6.44E-005 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):  4.563e+004
       log Kow used: 0.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0605e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.31E-010  atm-m3/mole
   Group Method:   1.77E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.273E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.22  (KowWin est)
  Log Kaw used:  -8.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.245
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3065
   Biowin2 (Non-Linear Model)     :   0.2012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6244  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7674  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4637
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8782
 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):  0.00859 Pa (6.44E-005 mm Hg)
  Log Koa (Koawin est  ): 8.245
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000349 
       Octanol/air (Koa) model:  4.32E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0125 
       Mackay model           :  0.0272 
       Octanol/air (Koa) model:  0.00344 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.3908 E-12 cm3/molecule-sec
      Half-Life =     0.197 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.360 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0198 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  49.93
      Log Koc:  1.698 

 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: 0.22 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  4.16E+007  hours   (1.734E+006 days)
    Half-Life from Model Lake : 4.539E+008  hours   (1.891E+007 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       0.000248        3.91         1000       
   Water     45.3            900          1000       
   Soil      54.6            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 987 hr




                    

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