ChemSpider 2D Image | UB3155000 | C5H13NO

UB3155000

  • Molecular FormulaC5H13NO
  • Average mass103.163 Da
  • Monoisotopic mass103.099716 Da
  • ChemSpider ID69110

More details:

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

1-(Dimethylamino)propan-3-ol
1-Propanol, 3- (dimethylamino)-
1-Propanol, 3-(dimethylamino)- [ACD/Index Name]
221-659-2 [EINECS]
3-(Dimethylamino)1-propanol
3-(Dimethylamino)-1-propanol [ACD/IUPAC Name]
3-(Dimethylamino)-1-propanol [German] [ACD/IUPAC Name]
3-(Diméthylamino)-1-propanol [French] [ACD/IUPAC Name]
3-(Dimethylamino)Propan-1-Ol
3179-63-3 [RN]
More...

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

MFCD00002945 [DBID]
AI3-28566 [DBID]
D144401_ALDRICH [DBID]
NSC 62086 [DBID]
NSC62086 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 163.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.6 mmHg at 25°C
Enthalpy of Vaporization: 46.6±6.0 kJ/mol
Flash Point: 36.1±0.0 °C
Index of Refraction: 1.439
Molar Refractivity: 30.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.49
ACD/LogD (pH 5.5): -3.23
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.85
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 23 Å2
Polarizability: 12.1±0.5 10-24cm3
Surface Tension: 31.1±3.0 dyne/cm
Molar Volume: 115.8±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) =  -0.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  158.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -27.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.629  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  163.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -0.44 (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 :   2.35E-009  atm-m3/mole
   Group Method:   2.50E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.539E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.44  (KowWin est)
  Log Kaw used:  -7.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.577
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6519
   Biowin2 (Non-Linear Model)     :   0.6079
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8764  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5403  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6306
   Biowin6 (MITI Non-Linear Model):   0.7387
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1872
 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):  74.8 Pa (0.561 mm Hg)
  Log Koa (Koawin est  ): 6.577
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.01E-008 
       Octanol/air (Koa) model:  9.27E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.45E-006 
       Mackay model           :  3.21E-006 
       Octanol/air (Koa) model:  7.41E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.7876 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.514 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.33E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.954
      Log Koc:  0.470 

 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: -0.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.379E+005  hours   (9912 days)
    Half-Life from Model Lake : 2.595E+006  hours   (1.081E+005 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       0.0514          3.03         1000       
   Water     39.9            360          1000       
   Soil      60              720          1000       
   Sediment  0.0732          3.24e+003    0          
     Persistence Time: 536 hr

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