ChemSpider 2D Image | 3-(Z-Amino)propanol | C11H15NO3

3-(Z-Amino)propanol

  • Molecular FormulaC11H15NO3
  • Average mass209.242 Da
  • Monoisotopic mass209.105194 Da
  • ChemSpider ID488778

More details:

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

(3-Hydroxypropyl)carbamate de benzyle [French] [ACD/IUPAC Name]
3-(Z-Amino)propanol
34637-22-4 [RN]
Benzyl (3-hydroxypropyl)carbamate [ACD/IUPAC Name]
BENZYL N-(3-HYDROXYPROPYL)CARBAMATE
Benzyl-(3-hydroxypropyl)carbamat [German] [ACD/IUPAC Name]
Carbamic acid, N-(3-hydroxypropyl)-, phenylmethyl ester [ACD/Index Name]
(2R,3S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-pentanoic acid;Fmoc-D-allo-isoleucine
(3-hydroxy-propyl)-carbamic acid benzyl ester
[34637-22-4] [RN]
More...

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

MFCD01321351 [DBID]
478709_ALDRICH [DBID]
95903_FLUKA [DBID]
CCRIS 4693 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 392.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.7±3.0 kJ/mol
Flash Point: 191.2±25.9 °C
Index of Refraction: 1.536
Molar Refractivity: 56.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.32
ACD/LogD (pH 5.5): 1.18
ACD/BCF (pH 5.5): 4.67
ACD/KOC (pH 5.5): 104.93
ACD/LogD (pH 7.4): 1.18
ACD/BCF (pH 7.4): 4.67
ACD/KOC (pH 7.4): 104.93
Polar Surface Area: 59 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 181.6±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) =  1.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.79E-006  (Modified Grain method)
    Subcooled liquid VP: 1.35E-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):  3845
       log Kow used: 1.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17375 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.52E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.998E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.18  (KowWin est)
  Log Kaw used:  -10.733  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.913
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0143
   Biowin2 (Non-Linear Model)     :   0.9814
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8720  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8738  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3409
   Biowin6 (MITI Non-Linear Model):   0.4189
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7805
 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):  0.0018 Pa (1.35E-005 mm Hg)
  Log Koa (Koawin est  ): 11.913
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00167 
       Octanol/air (Koa) model:  0.201 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0568 
       Mackay model           :  0.118 
       Octanol/air (Koa) model:  0.941 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.2183 E-12 cm3/molecule-sec
      Half-Life =     0.408 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.895 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0872 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  70.84
      Log Koc:  1.850 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.992E-004  L/mol-sec
  Kb Half-Life at pH 8:      31.412  years  
  Kb Half-Life at pH 7:     314.117  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = -0.441 (BCF = 0.3625)
       log Kow used: 1.18 (estimated)

 Volatilization from Water:
    Henry LC:  4.52E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.874E+009  hours   (7.807E+007 days)
    Half-Life from Model Lake : 2.044E+010  hours   (8.517E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       1.06e-005       9.79         1000       
   Water     32.9            360          1000       
   Soil      67              720          1000       
   Sediment  0.0688          3.24e+003    0          
     Persistence Time: 622 hr

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