ChemSpider 2D Image | MU5250000 | C3H5NO

μ5250000

  • Molecular FormulaC3H5NO
  • Average mass71.078 Da
  • Monoisotopic mass71.037117 Da
  • ChemSpider ID7720

More details:



Featured data source



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

109-78-4 [RN]
203-704-8 [EINECS]
2-Cyanoethanol
3-(Hydroxymethyl)pyridine
3-Hydroxypropanenitrile [ACD/IUPAC Name]
3-Hydroxypropanenitrile [French] [ACD/IUPAC Name]
3-Hydroxypropannitril [German] [ACD/IUPAC Name]
3-Hydroxypropanonitril
3-Hydroxypropionitrile
3-Hydroxypropiononitrile
More...

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

MFCD00002826 [DBID]
. [DBID] [ISO] [ACD/IUPAC Name] [RN] [Trade name] [USP] [Wiki] [WLN]
109924_ALDRICH [DBID]
236357_ALDRICH [DBID]
7V8108WN46 [DBID]
AI3-02152 [DBID]
AIDS018369 [DBID]
AIDS-018369 [DBID]
BRN 0635773 [DBID]
CCRIS 6049 [DBID]
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 229.6±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 54.2±6.0 kJ/mol
Flash Point: 92.7±19.8 °C
Index of Refraction: 1.419
Molar Refractivity: 17.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.94
ACD/LogD (pH 5.5): -0.74
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.45
ACD/LogD (pH 7.4): -0.74
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.45
Polar Surface Area: 44 Å2
Polarizability: 6.9±0.5 10-24cm3
Surface Tension: 43.0±3.0 dyne/cm
Molar Volume: 68.9±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) =  -1.12
    Log Kow (Exper. database match) =  -0.94
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  180.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -16.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0204  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -46 deg C
    BP  (exp database):  221 deg C
    VP  (exp database):  8.02E-02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.656e+005
       log Kow used: -0.94 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-009  atm-m3/mole
   Group Method:   4.35E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.098E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.94  (exp database)
  Log Kaw used:  -7.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.278
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1794
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1197  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8094  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8323
   Biowin6 (MITI Non-Linear Model):   0.9290
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0208
 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):  10.7 Pa (0.0802 mm Hg)
  Log Koa (Koawin est  ): 6.278
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.81E-007 
       Octanol/air (Koa) model:  4.66E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.01E-005 
       Mackay model           :  2.24E-005 
       Octanol/air (Koa) model:  3.72E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.7506 E-12 cm3/molecule-sec
      Half-Life =    14.251 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.63E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -0.94 (expkow database)

 Volatilization from Water:
    Henry LC:  4.35E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.135E+006  hours   (4.728E+004 days)
    Half-Life from Model Lake : 1.238E+007  hours   (5.158E+005 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       0.0102          342          1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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