ChemSpider 2D Image | IPOPA | C6H15NO

IPOPA

  • Molecular FormulaC6H15NO
  • Average mass117.189 Da
  • Monoisotopic mass117.115364 Da
  • ChemSpider ID68677

More details:

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

1-Propanamine, 3- (1-methylethoxy)-
1-Propanamine, 3-(1-methylethoxy)- [ACD/Index Name]
220-816-2 [EINECS]
2906-12-9 [RN]
3-(1-Methylethoxy)-1-propanamine
3-Isopropoxy-1-propanamin [German] [ACD/IUPAC Name]
3-Isopropoxy-1-propanamine [ACD/IUPAC Name]
3-Isopropoxy-1-propanamine [French] [ACD/IUPAC Name]
3-isopropoxy-1-propylamine
3-Isopropoxy-n-propylamine
More...

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

MFCD00008220 [DBID]
09.12.2906 [DBID]
2906129 [DBID]
550000_ALDRICH [DBID]
AI3-25442 [DBID]
NSC 815 [DBID]
NSC815 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 142.3±0.0 °C at 760 mmHg
Vapour Pressure: 5.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 37.9±3.0 kJ/mol
Flash Point: 39.4±0.0 °C
Index of Refraction: 1.422
Molar Refractivity: 35.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.44
ACD/LogD (pH 5.5): -2.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.71
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 35 Å2
Polarizability: 13.9±0.5 10-24cm3
Surface Tension: 27.8±3.0 dyne/cm
Molar Volume: 138.0±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) =  0.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  144.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -27.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.14  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.017e+005
       log Kow used: 0.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.9731e+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 :   2.75E-007  atm-m3/mole
   Group Method:   6.14E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.973E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.49  (KowWin est)
  Log Kaw used:  -4.949  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.439
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4982
   Biowin2 (Non-Linear Model)     :   0.2739
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9560  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7122  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4966
   Biowin6 (MITI Non-Linear Model):   0.4946
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5091
 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):  628 Pa (4.71 mm Hg)
  Log Koa (Koawin est  ): 5.439
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.78E-009 
       Octanol/air (Koa) model:  6.75E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.73E-007 
       Mackay model           :  3.82E-007 
       Octanol/air (Koa) model:  5.4E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.8813 E-12 cm3/molecule-sec
      Half-Life =     0.195 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.339 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.77E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.36
      Log Koc:  1.240 

 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: 0.49 (estimated)

 Volatilization from Water:
    Henry LC:  6.14E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.032E+004  hours   (430.2 days)
    Half-Life from Model Lake : 1.127E+005  hours   (4696 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.442           4.68         1000       
   Water     43.7            360          1000       
   Soil      55.7            720          1000       
   Sediment  0.0823          3.24e+003    0          
     Persistence Time: 398 hr

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